BDBM914 Aminodiol deriv. 9a::BMS-186318 analog 1::[(S,R)-3-[[(R,S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylethyl Ester::tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

InChI Key: InChIKey=KKRYDPVDJYCEER-QEGGNFSNSA-N

Data: 2 KI  4 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 914   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM914 (Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	100	-9.93	125	n/a	n/a	n/a	n/a	5.5	37
Bristol-Myers Squibb Company					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...				J Med Chem 37: 1758-68 (1994) Article DOI: 10.1021/jm00038a005 BindingDB Entry DOI: 10.7270/Q257196C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM914 (Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of HIV-1 protease.				Bioorg Med Chem Lett 5: 1729-1734 (1995) Article DOI: 10.1016/0960-894X(95)00293-3 BindingDB Entry DOI: 10.7270/Q2RN37TS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM914 (Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of HIV-1 protease.				Bioorg Med Chem Lett 5: 1729-1734 (1995) Article DOI: 10.1016/0960-894X(95)00293-3 BindingDB Entry DOI: 10.7270/Q2RN37TS
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM914 (Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	5.5	37
Bristol-Myers Squibb Company					Assay Description IC50 values are determined by inhibition of the cleavage of the peptidic substrate [V-S-Q-N-(beta-naphthylalanine)-P-I-V]. The IC50 value represents ...				J Med Chem 39: 1991-2007 (1996) Article DOI: 10.1021/jm950717a BindingDB Entry DOI: 10.7270/Q2VX0DQ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM914 (Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V				Bioorg Med Chem Lett 5: 459-464 (1995) Article DOI: 10.1016/0960-894X(95)00056-Y BindingDB Entry DOI: 10.7270/Q2RX9C2M
					More data for this Ligand-Target Pair				3D Structure (crystal)