BDBM50119056 Biotinylated E-76 peptide analogue::CHEMBL439444

SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)-c1ccccc1

InChI Key: InChIKey=TYECABKGPRHKFC-IKZQWZEBSA-N

Data: 1 IC50

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 = 50119056   

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
Coagulation factor VII (Homo sapiens (Human))	BDBM50119056 (Biotinylated E-76 peptide analogue | CHEMBL439444) Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C109H148N28O28S2/c1-8-57(6)89-106(164)131-77(50-87(146)147)99(157)122-68(26-17-41-117-108(113)114)93(151)129-75(47-64-51-119-67-25-16-15-24-66(64)67)98(156)128-73(46-60-29-35-65(138)36-30-60)97(155)134-79(102(160)123-71(37-39-82(110)139)94(152)127-74(45-59-20-11-9-12-21-59)101(159)135-88(56(4)5)105(163)125-70(38-40-85(142)143)92(150)120-52-84(112)141)53-166-167-54-80(133-96(154)72(44-55(2)3)126-90(148)58(7)121-91(149)63-33-31-62(32-34-63)61-22-13-10-14-23-61)103(161)130-76(49-86(144)145)100(158)132-78(48-83(111)140)107(165)137-43-19-28-81(137)104(162)124-69(95(153)136-89)27-18-42-118-109(115)116/h9-16,20-25,29-36,51,55-58,68-81,88-89,119,138H,8,17-19,26-28,37-50,52-54H2,1-7H3,(H2,110,139)(H2,111,140)(H2,112,141)(H,120,150)(H,121,149)(H,122,157)(H,123,160)(H,124,162)(H,125,163)(H,126,148)(H,127,152)(H,128,156)(H,129,151)(H,130,161)(H,131,164)(H,132,158)(H,133,154)(H,134,155)(H,135,159)(H,136,153)(H,142,143)(H,144,145)(H,146,147)(H4,113,114,117)(H4,115,116,118)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,88-,89+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa				Bioorg Med Chem Lett 12: 2883-6 (2002) BindingDB Entry DOI: 10.7270/Q25H7FMF
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