4CE9
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, GLYCEROL, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CFC
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CJ4
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-19 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CJW
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-23 | Release date: | 2014-01-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CHP
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-04 | Release date: | 2013-12-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
7LDF
| |
4CEZ
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CF1
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CFB
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CF8
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-12-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CIF
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-07 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CJK
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-21 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CGF
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-23 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CGJ
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-25 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CHQ
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-04 | Release date: | 2013-12-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CJP
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, CHLORIDE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-22 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CK2
| |
4CJT
| |
4CHZ
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-05 | Release date: | 2013-12-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CGD
| |
4CHY
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-04 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CIG
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-07 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CJE
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-19 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CJS
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-23 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
|
|
4CHO
| |