BDBM486 (2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide::(Hydroxyethyl)urea Isostere deriv. 14

SMILES: CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C

InChI Key: InChIKey=OOOXXPKYELPWCH-YTCPBCGMSA-N

Data: 2 IC50

PDB links: 7 PDB IDs contain inhibitors having a similarity of 90% to 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 2 hits for monomerid = 486   

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
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM486 ((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(3-methylb...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C34H46N6O5/c1-22(2)17-18-40(33(45)39-34(3,4)5)21-29(41)27(19-23-11-7-6-8-12-23)37-32(44)28(20-30(35)42)38-31(43)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,41H,17-21H2,1-5H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,45)/t27-,28-,29+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 Protease				J Med Chem 37: 2206-15 (1994) BindingDB Entry DOI: 10.7270/Q29C6ZNK
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM486 ((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(3-methylb...) Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C34H46N6O5/c1-22(2)17-18-40(33(45)39-34(3,4)5)21-29(41)27(19-23-11-7-6-8-12-23)37-32(44)28(20-30(35)42)38-31(43)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,41H,17-21H2,1-5H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,45)/t27-,28-,29+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	6.4	25
Monsanto Corporate Research					Assay Description IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...				J Med Chem 36: 288-91 (1993) Article DOI: 10.1021/jm00054a014 BindingDB Entry DOI: 10.7270/Q2WW7FTF
					More data for this Ligand-Target Pair