BDBM4233 (1-Methylindole- 3 -carbonyl)- Asn - (2S,3S)-AHPBA- [4(S)-chloro]Pro tert-butylamide::(2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(1-methyl-1H-indol-3-yl)formamido]butanediamide::AHPBA 41a

SMILES: Cn1cc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c2ccccc12

InChI Key: InChIKey=SWZTYQLPXDYCAL-ZFCMMZHDSA-N

Data: 1 KI

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 4233   

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)	BDBM4233 ((1-Methylindole- 3 -carbonyl)- Asn - (2S,3S)-AHPBA...) Show SMILES Cn1cc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c2ccccc12 |r| Show InChI InChI=1S/C33H41ClN6O6/c1-33(2,3)38-31(45)26-15-20(34)17-40(26)32(46)28(42)23(14-19-10-6-5-7-11-19)36-30(44)24(16-27(35)41)37-29(43)22-18-39(4)25-13-9-8-12-21(22)25/h5-13,18,20,23-24,26,28,42H,14-17H2,1-4H3,(H2,35,41)(H,36,44)(H,37,43)(H,38,45)/t20-,23-,24-,26-,28-/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	-10.9	n/a	n/a	n/a	n/a	n/a	4.7	37
Sankyo Co. Ltd.					Assay Description The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...				Bioorg Med Chem 4: 1365-77 (1996) Article DOI: 10.1016/0968-0896(96)00130-7 BindingDB Entry DOI: 10.7270/Q2V9868K
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