5Q0I
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE PGC-1A PPAR GAMMA COACTIVATOR, 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0J
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0K
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0L
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0M
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0N
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0O
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, CHLORIDE ION, ...
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0P
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0Q
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0R
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0S
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0T
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0U
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0V
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0W
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, cDNA FLJ76652, highly similar to Homo sapiens nuclear receptor coactivator 1 (NCOA1), ...
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0X
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0Y
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0Z
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q10
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q11
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q12
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q13
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q14
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q15
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q16
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LIGAND BINDING TO FARNESOID-X-RECEPTOR
Descriptor:Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
Authors:Rudolph, M.G., Benz, J., Burger, D., Thoma, R., Ruf, A., Joseph, C., Kuhn, B., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-05-31
Release date:2017-07-05
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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