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BDBM663 (3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidin-4-yl]formamido}-3-hydroxy-N-[2-(1H-imidazol-2-yl)ethyl]-5-phenylpentanamide::penicillin deriv. 76

SMILES: [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCCc2ncc[nH]2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1

InChI Key: InChIKey=XCSQTRCCSZFEKV-CAHXSHAFSA-N

Data: 1 IC50

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 = 663   
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)		BDBM663
PNG
((3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phe...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCCc2ncc[nH]2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C39H47N7O5S/c1-39(2)35(37(51)44-29(22-26-12-6-3-7-13-26)30(47)24-32(48)42-19-18-31-40-20-21-41-31)46-38(52-39)34(36(50)43-25-28-16-10-5-11-17-28)45-33(49)23-27-14-8-4-9-15-27/h3-17,20-21,29-30,34-35,38,46-47H,18-19,22-25H2,1-2H3,(H,40,41)(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t29-,30-,34-,35+,38-/m1/s1
PDB
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 300n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...

J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm00073a012
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair