5SAV
| DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5% | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
|
|
5SB1
| DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4% | Descriptor: | 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, SULFATE ION | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
|
|
5SAY
| DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7% | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
|
|
5SAX
| DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form | Descriptor: | 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
|
|
5SAZ
| DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2% | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, CHLORIDE ION, ... | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
|
|
5SAW
| DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6% | Descriptor: | 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | Deposit date: | 2021-06-22 | Release date: | 2022-06-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Crystal Structure of a DDR1 complex To be published
|
|
5SE2
| Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]quinoline | Descriptor: | 2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SDZ
| Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SEF
| Crystal Structure of human phosphodiesterase 10 in complex with 5,7,8-trimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine | Descriptor: | (4R)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SEM
| Crystal Structure of human phosphodiesterase 10 in complex with 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine | Descriptor: | (4S)-3-methyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SEV
| Crystal Structure of human phosphodiesterase 10 in complex with 2,3,5-trimethyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazine | Descriptor: | 2,3,5-trimethyl-6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyrazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SEZ
| Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-6-ethyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide | Descriptor: | 2-chloro-6-ethyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SFD
| Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine | Descriptor: | (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SFI
| Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine | Descriptor: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ... | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SFU
| Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|
5SFZ
| Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea | Descriptor: | MAGNESIUM ION, N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SG9
| Crystal Structure of human phosphodiesterase 10 in complex with 2-[(E)-2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]quinoline | Descriptor: | 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Neidhart, W, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SGR
| Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinoxaline | Descriptor: | 2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SGH
| Crystal Structure of human phosphodiesterase 10 in complex with 4-[1-methyl-6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine | Descriptor: | 1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SH8
| Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, GLYCEROL, MAGNESIUM ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Vieira, E, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SGZ
| Crystal Structure of human phosphodiesterase 10 in complex with 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-one | Descriptor: | (10R)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6(5H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SHT
| Crystal Structure of human phosphodiesterase 10 in complex with 8-chloro-5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine | Descriptor: | (4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SHF
| Crystal Structure of human phosphodiesterase 10 in complex with 3,6-dimethyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)pyridine-2-carboxamide | Descriptor: | 3,6-dimethyl-N-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-6-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SIA
| Crystal Structure of human phosphodiesterase 10 in complex with 1-(2,3-dimethylquinoxalin-6-yl)-3-(3-methoxyphenyl)urea | Descriptor: | MAGNESIUM ION, N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|
5SHV
| Crystal Structure of human phosphodiesterase 10 in complex with 1-(6-fluoropyridin-2-yl)piperidin-4-one | Descriptor: | 1-(6-fluoropyridin-2-yl)piperidin-4-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
|
|