BDBM50111044 Ac-Asp-Thr-Glu-Asp-Val-Val-Pro-(AzaNva)-Ser-Met-Ser-Tyr-Thr-Trp-Thr-Gly-Lys-OH::CHEMBL439178

SMILES: CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O

InChI Key: InChIKey=BXCFFBJMEVBHHX-QVYISQEJSA-N

Data: 1 KI

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 = 50111044   

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
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50111044 (Ac-Asp-Thr-Glu-Asp-Val-Val-Pro-(AzaNva)-Ser-Met-Se...) Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C85H128N20O31S/c1-11-29-105(103-78(128)60-20-16-30-104(60)83(133)66(41(4)5)99-80(130)65(40(2)3)98-75(125)57(35-64(118)119)94-70(120)51(25-26-62(114)115)92-81(131)68(43(7)109)102-74(124)56(34-63(116)117)89-45(9)111)85(136)97-59(39-107)77(127)91-52(27-31-137-10)71(121)96-58(38-106)76(126)93-54(32-46-21-23-48(112)24-22-46)72(122)101-69(44(8)110)82(132)95-55(33-47-36-87-50-18-13-12-17-49(47)50)73(123)100-67(42(6)108)79(129)88-37-61(113)90-53(84(134)135)19-14-15-28-86/h12-13,17-18,21-24,36,40-44,51-60,65-69,87,106-110,112H,11,14-16,19-20,25-35,37-39,86H2,1-10H3,(H,88,129)(H,89,111)(H,90,113)(H,91,127)(H,92,131)(H,93,126)(H,94,120)(H,95,132)(H,96,121)(H,97,136)(H,98,125)(H,99,130)(H,100,123)(H,101,122)(H,102,124)(H,103,128)(H,114,115)(H,116,117)(H,118,119)(H,134,135)/t42-,43-,44-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,65+,66+,67+,68+,69+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Binding affinity against Hepatitis C virus NS3 protease				Bioorg Med Chem Lett 12: 1005-8 (2002) BindingDB Entry DOI: 10.7270/Q2NS0T62
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