BDBM50055589 3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-cyclopropylmethyl-5,6-dihydroxy-2-oxo-[1,3]diazepan-1-ylmethyl)-N-thiazol-2-yl-benzamide::CHEMBL301213::[4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE

SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1

InChI Key: InChIKey=HFLCERPZYCWLSZ-VKONIRKNSA-N

Data: 1 KI

PDB links: 1 PDB ID matches 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 1 hit for monomerid = 50055589   

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)	BDBM50055589 (3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-cyclopropylmethyl-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.0580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)