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BDBM7091 N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[3-(1H-1,3-benzodiazol-2-ylcarbamoyl)phenyl]methyl}-7-benzyl-4-hexyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide::SD146 Analog 12

SMILES: CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1

InChI Key: InChIKey=IBYKYUOLRZSYBB-PGBQSJHVSA-N

Data: 1 KI

PDB links: 2 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 1 hit for monomerid = 7091   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM7091
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N1Cc1cccc(c1)C(=O)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C48H50N8O5/c1-2-3-4-8-25-40-42(57)43(58)41(28-31-15-6-5-7-16-31)56(30-33-18-14-20-35(27-33)45(60)54-47-51-38-23-11-12-24-39(38)52-47)48(61)55(40)29-32-17-13-19-34(26-32)44(59)53-46-49-36-21-9-10-22-37(36)50-46/h5-7,9-24,26-27,40-43,57-58H,2-4,8,25,28-30H2,1H3,(H2,49,50,53,59)(H2,51,52,54,60)/t40-,41-,42+,43+/m1/s1
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.0460 -14.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...

Bioorg Med Chem Lett 8: 1077-82 (1998)


Article DOI: 10.1016/s0960-894x(98)00175-9
BindingDB Entry DOI: 10.7270/Q21G0JGN
More data for this
Ligand-Target Pair