BDBM50022803 Asp-Thr-Met-Arg-Ala-Met-Val-Cys-Arg-Val-Tyr-Arg-Pro-Cys-Trp-Glu-Val::CHEMBL413866

SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](C(C)C)C(O)=O

InChI Key: InChIKey=XEQZAOOBYQDSFC-UKUNJLFZSA-N

Data: 1 EC50

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 = 50022803   

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
Caspase-8 (Homo sapiens (Human))	BDBM50022803 (Asp-Thr-Met-Arg-Ala-Met-Val-Cys-Arg-Val-Tyr-Arg-Pr...) Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C90H141N27O24S4/c1-43(2)67-83(136)110-60(37-48-23-25-50(119)26-24-48)78(131)108-59(21-15-33-100-90(96)97)86(139)117-34-16-22-64(117)82(135)111-62(81(134)109-61(38-49-40-101-53-18-12-11-17-51(49)53)79(132)106-56(27-28-65(120)121)76(129)115-69(45(5)6)87(140)141)41-144-145-42-63(80(133)105-55(75(128)113-67)20-14-32-99-89(94)95)112-84(137)68(44(3)4)114-77(130)58(30-36-143-10)103-71(124)46(7)102-73(126)54(19-13-31-98-88(92)93)104-74(127)57(29-35-142-9)107-85(138)70(47(8)118)116-72(125)52(91)39-66(122)123/h11-12,17-18,23-26,40,43-47,52,54-64,67-70,101,118-119H,13-16,19-22,27-39,41-42,91H2,1-10H3,(H,102,126)(H,103,124)(H,104,127)(H,105,133)(H,106,132)(H,107,138)(H,108,131)(H,109,134)(H,110,136)(H,111,135)(H,112,137)(H,113,128)(H,114,130)(H,115,129)(H,116,125)(H,120,121)(H,122,123)(H,140,141)(H4,92,93,98)(H4,94,95,99)(H4,96,97,100)/t46-,47+,52-,54-,55-,56+,57-,58-,59+,60-,61+,62-,63-,64-,67+,68-,69+,70-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	4.00E+7	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Melanosome dispersion (skin darkening) within melanocytes (Alpha-MSH-like activity), measured on tetrapod skin				J Med Chem 31: 949-54 (1988) BindingDB Entry DOI: 10.7270/Q2794582
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