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BDBM7083 N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[3-(1H-1,3-benzodiazol-2-ylcarbamoyl)phenyl]methyl}-4,7-dicyclohexyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide::SD146 Analog 4

SMILES: O[C@@H]1[C@@H](O)[C@@H](C2CCCCC2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1C1CCCCC1

InChI Key: InChIKey=NMIMFKATLFLNPM-GLGKVNTQSA-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 = 7083   
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)		BDBM7083
PNG
(N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-{[...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](C2CCCCC2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1C1CCCCC1
Show InChI InChI=1S/C47H52N8O5/c56-41-39(31-15-3-1-4-16-31)54(27-29-13-11-19-33(25-29)43(58)52-45-48-35-21-7-8-22-36(35)49-45)47(60)55(40(42(41)57)32-17-5-2-6-18-32)28-30-14-12-20-34(26-30)44(59)53-46-50-37-23-9-10-24-38(37)51-46/h7-14,19-26,31-32,39-42,56-57H,1-6,15-18,27-28H2,(H2,48,49,52,58)(H2,50,51,53,59)/t39-,40-,41+,42+/m1/s1
PDB
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.290 -13.5n/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