4P6G
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![BU of 4p6g by Molmil](/molmil-images/mine/4p6g) | Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor. | Descriptor: | (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate, Cathepsin S | Authors: | Wang, Y, Jadhav, P.K. | Deposit date: | 2014-03-24 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm. Acs Med.Chem.Lett., 5, 2014
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4P6E
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![BU of 4p6e by Molmil](/molmil-images/mine/4p6e) | Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor | Descriptor: | Cathepsin S, N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide, SULFATE ION | Authors: | Wang, Y, Jadhav, P.K, Deng, G.G. | Deposit date: | 2014-03-24 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm. Acs Med.Chem.Lett., 5, 2014
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1QBU
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![BU of 1qbu by Molmil](/molmil-images/mine/1qbu) | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | Descriptor: | HIV-1 PROTEASE, [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN] METHYL-2-THIAZOLYLBENZAMIDE | Authors: | Ala, P, Chang, C.-H. | Deposit date: | 1997-04-25 | Release date: | 1997-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV. J.Med.Chem., 40, 1997
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1QBT
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![BU of 1qbt by Molmil](/molmil-images/mine/1qbt) | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | Descriptor: | HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE] | Authors: | Ala, P, Chang, C.-H. | Deposit date: | 1997-04-25 | Release date: | 1997-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV. J.Med.Chem., 40, 1997
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1QBR
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![BU of 1qbr by Molmil](/molmil-images/mine/1qbr) | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | Descriptor: | HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] | Authors: | Ala, P, Chang, C.-H. | Deposit date: | 1997-04-25 | Release date: | 1997-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV. J.Med.Chem., 40, 1997
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1HVH
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![BU of 1hvh by Molmil](/molmil-images/mine/1hvh) | NONPEPTIDE CYCLIC CYANOGUANIDINES AS HIV PROTEASE INHIBITORS | Descriptor: | HIV-1 PROTEASE, {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE} | Authors: | Chang, C.-H. | Deposit date: | 1997-12-13 | Release date: | 1998-12-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Nonpeptide cyclic cyanoguanidines as HIV-1 protease inhibitors: synthesis, structure-activity relationships, and X-ray crystal structure studies. J.Med.Chem., 41, 1998
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1BWB
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![BU of 1bwb by Molmil](/molmil-images/mine/1bwb) | HIV-1 PROTEASE (V82F/I84V) DOUBLE MUTANT COMPLEXED WITH SD146 OF DUPONT PHARMACEUTICALS | Descriptor: | PROTEIN (HIV-1 PROTEASE), [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE] | Authors: | Ala, P, Chang, C.H. | Deposit date: | 1998-09-22 | Release date: | 1998-09-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Counteracting HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with XV638 and SD146, cyclic urea amides with broad specificities. Biochemistry, 37, 1998
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1BV7
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![BU of 1bv7 by Molmil](/molmil-images/mine/1bv7) | COUNTERACTING HIV-1 PROTEASE DRUG RESISTANCE: STRUCTURAL ANALYSIS OF MUTANT PROTEASES COMPLEXED WITH XV638 AND SD146, CYCLIC UREA AMIDES WITH BROAD SPECIFICITIES | Descriptor: | PROTEIN (HIV-1 PROTEASE), [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] | Authors: | Ala, P, Chang, C.H. | Deposit date: | 1998-09-22 | Release date: | 1998-09-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Counteracting HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with XV638 and SD146, cyclic urea amides with broad specificities. Biochemistry, 37, 1998
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1X7A
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![BU of 1x7a by Molmil](/molmil-images/mine/1x7a) | Porcine Factor IXa Complexed to 1-{3-[amino(imino)methyl]phenyl}-N-[4-(1H-benzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | Descriptor: | 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE, Coagulation Factor IX, light chain, ... | Authors: | Alexander, R.S, Smallwood, A.M, Smallheer, J.M, Wang, J, Wang, S, Nakajima, S, Rossi, K.A, Barbera, F, Burdick, D, Luettgen, J.M. | Deposit date: | 2004-08-13 | Release date: | 2005-08-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | SAR and factor IXa crystal structure of a dual inhibitor of factors IXa and Xa Bioorg.Med.Chem.Lett., 14, 2004
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1QBS
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![BU of 1qbs by Molmil](/molmil-images/mine/1qbs) | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | Descriptor: | HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE | Authors: | Ala, P, Chang, C.-H. | Deposit date: | 1997-04-25 | Release date: | 1997-10-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cyclic HIV protease inhibitors: synthesis, conformational analysis, P2/P2' structure-activity relationship, and molecular recognition of cyclic ureas. J.Med.Chem., 39, 1996
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1HWR
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![BU of 1hwr by Molmil](/molmil-images/mine/1hwr) | MOLECULAR RECOGNITION OF CYCLIC UREA HIV PROTEASE INHIBITORS | Descriptor: | HIV-1 PROTEASE, [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE | Authors: | Chang, C.-H. | Deposit date: | 1998-03-20 | Release date: | 1999-03-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular recognition of cyclic urea HIV-1 protease inhibitors. J.Biol.Chem., 273, 1998
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1HVR
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![BU of 1hvr by Molmil](/molmil-images/mine/1hvr) | RATIONAL DESIGN OF POTENT, BIOAVAILABLE, NONPEPTIDE CYCLIC UREAS AS HIV PROTEASE INHIBITORS | Descriptor: | HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE | Authors: | Chang, C.-H. | Deposit date: | 1994-02-14 | Release date: | 1995-01-26 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors. Science, 263, 1994
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1BV9
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![BU of 1bv9 by Molmil](/molmil-images/mine/1bv9) | HIV-1 PROTEASE (I84V) COMPLEXED WITH XV638 OF DUPONT PHARMACEUTICALS | Descriptor: | PROTEIN (HIV-1 PROTEASE), [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] | Authors: | Ala, P, Chang, C.H. | Deposit date: | 1998-09-22 | Release date: | 1998-09-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Counteracting HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with XV638 and SD146, cyclic urea amides with broad specificities. Biochemistry, 37, 1998
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1BWA
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![BU of 1bwa by Molmil](/molmil-images/mine/1bwa) | HIV-1 PROTEASE (V82F/I84V) DOUBLE MUTANT COMPLEXED WITH XV638 OF DUPONT PHARMACEUTICALS | Descriptor: | PROTEIN (HIV-1 PROTEASE), [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] | Authors: | Ala, P, Chang, C.H. | Deposit date: | 1998-09-22 | Release date: | 1998-10-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Counteracting HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with XV638 and SD146, cyclic urea amides with broad specificities. Biochemistry, 37, 1998
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1DMP
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![BU of 1dmp by Molmil](/molmil-images/mine/1dmp) | STRUCTURE OF HIV-1 PROTEASE COMPLEX | Descriptor: | HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE | Authors: | Chang, C.-H. | Deposit date: | 1996-11-01 | Release date: | 1997-11-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improved cyclic urea inhibitors of the HIV-1 protease: synthesis, potency, resistance profile, human pharmacokinetics and X-ray crystal structure of DMP 450. Chem.Biol., 3, 1996
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