1SL3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1sl3 by Molmil](/molmil-images/mine/1sl3) | crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor | Descriptor: | (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE, Hirudin, thrombin | Authors: | Young, M.B, Barrow, J.C, Glass, K.L, Lundell, G.F, Newton, C.L, Pellicore, J.M, Rittle, K.E, Selnick, H.G, Stauffer, K.J, Vacca, J.P, Williams, P.D, Bohn, D, Clayton, F.C, Cook, J.J, Krueger, J.A, Kuo, L.C, Lewis, S.D, Lucas, B.J, McMasters, D.R, Miller-Stein, C, Pietrak, B.L. | Deposit date: | 2004-03-05 | Release date: | 2004-08-03 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors J.Med.Chem., 47, 2004
|
|
5A86
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a86 by Molmil](/molmil-images/mine/5a86) | Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist | Descriptor: | 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide, NUCLEAR RECEPTOR COACTIVATOR 1, NUCLEAR RECEPTOR SUBFAMILY 1 GROUP I MEMBER 2 | Authors: | Xue, Y, Oster, L. | Deposit date: | 2015-07-13 | Release date: | 2015-10-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity. J.Med.Chem., 58, 2015
|
|
5ADG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5adg by Molmil](/molmil-images/mine/5adg) | Structure of human nNOS R354A G357D mutant heme domain in complex with 7-((4-Chloro-3-((methylamino)methyl)phenoxy)methyl)quinolin-2- amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-08-20 | Release date: | 2015-10-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.982 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
|
|
5HOA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hoa by Molmil](/molmil-images/mine/5hoa) | Crystal structure of c-Met L1195V in complex with SAR125844 | Descriptor: | 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea, Hepatocyte growth factor receptor | Authors: | Vallee, F, Marquette, J.-P. | Deposit date: | 2016-01-19 | Release date: | 2016-11-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844). J.Med.Chem., 59, 2016
|
|
7NPC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7npc by Molmil](/molmil-images/mine/7npc) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
|
|
7NP5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7np5 by Molmil](/molmil-images/mine/7np5) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid, Nuclear receptor ROR-gamma | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
|
|
5IBH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ibh by Molmil](/molmil-images/mine/5ibh) | |
7NEC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nec by Molmil](/molmil-images/mine/7nec) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | Authors: | Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-03 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
|
|
7NP6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7np6 by Molmil](/molmil-images/mine/7np6) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
|
|
1NL6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1nl6 by Molmil](/molmil-images/mine/1nl6) | |
4XTX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xtx by Molmil](/molmil-images/mine/4xtx) | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 57 with azide in place of ribose 2'OH | Descriptor: | 1,2-ETHANEDIOL, 9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine, Bifunctional ligase/repressor BirA | Authors: | De la Mora-Rey, T, Finzel, B.C. | Deposit date: | 2015-01-24 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.30010319 Å) | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors. J.Med.Chem., 58, 2015
|
|
5IBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ibg by Molmil](/molmil-images/mine/5ibg) | |
6PLG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6plg by Molmil](/molmil-images/mine/6plg) | Crystal structure of human PHGDH complexed with Compound 15 | Descriptor: | (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid, D-3-phosphoglycerate dehydrogenase, D-MALATE | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2019-06-30 | Release date: | 2019-07-24 | Last modified: | 2019-09-04 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg.Med.Chem.Lett., 29, 2019
|
|
5IBE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ibe by Molmil](/molmil-images/mine/5ibe) | |
5IBI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ibi by Molmil](/molmil-images/mine/5ibi) | |
4LZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lz8 by Molmil](/molmil-images/mine/4lz8) | |
4XTY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xty by Molmil](/molmil-images/mine/4xty) | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with Fluorine in place of 2'OH | Descriptor: | 2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA | Authors: | De la Mora-Rey, T, Finzel, B.C. | Deposit date: | 2015-01-24 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.80002666 Å) | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors. J.Med.Chem., 58, 2015
|
|
1TA6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ta6 by Molmil](/molmil-images/mine/1ta6) | Crystal structure of thrombin in complex with compound 14b | Descriptor: | 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE, Hirudin, thrombin | Authors: | Tucker, T.J, Brady, S.F, Lumma, W.C, Lewis, S.D, Gardel, S.J, Naylor-Olsen, A.M, Yan, Y, Sisko, J.T, Stauffer, K.J, Lucas, B.Y, Lynch, J.J, Cook, J.J, Stranieri, M.T, Holahan, M.A, Lyle, E.A, Baskin, E.P, Chen, I.-W, Dancheck, K.B, Krueger, J.A, Cooper, C.M, Vacca, J.P. | Deposit date: | 2004-05-19 | Release date: | 2004-06-08 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and synthesis of a series of potent and orally bioavailable
noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position J.Med.Chem., 41, 1998
|
|
7NB1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nb1 by Molmil](/molmil-images/mine/7nb1) | Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide, Choline kinase alpha | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
|
|
7NB3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nb3 by Molmil](/molmil-images/mine/7nb3) | Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
|
|
6IQN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6iqn by Molmil](/molmil-images/mine/6iqn) | Crystal structure of TrkA kinase with ligand | Descriptor: | 4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid, High affinity nerve growth factor receptor | Authors: | Noritaka, F. | Deposit date: | 2018-11-08 | Release date: | 2020-01-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | An isoform-selective inhibitor of tropomyosin receptor kinase A behaves as molecular glue. Bioorg.Med.Chem.Lett., 30, 2020
|
|
7NB2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nb2 by Molmil](/molmil-images/mine/7nb2) | Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
|
|
4XU2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xu2 by Molmil](/molmil-images/mine/4xu2) | Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 87 with a 3'deoxy ribose | Descriptor: | 3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Bifunctional ligase/repressor BirA | Authors: | De la Mora-Rey, T, Finzel, B.C. | Deposit date: | 2015-01-24 | Release date: | 2015-09-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8500284 Å) | Cite: | Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors. J.Med.Chem., 58, 2015
|
|
7NA3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7na3 by Molmil](/molmil-images/mine/7na3) | HDM2 in complex with compound 62 | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Scapin, G. | Deposit date: | 2021-06-19 | Release date: | 2021-11-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|
7NA2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7na2 by Molmil](/molmil-images/mine/7na2) | HDM2 in complex with compound 56 | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2 | Authors: | Scapin, G. | Deposit date: | 2021-06-19 | Release date: | 2021-11-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
|
|