BDBM50368775 CHEMBL1790960

SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=ZPOKPCQDWRYIFR-IPUWZQHISA-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 = 50368775   

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
Endothelin receptor ET-A (Sus scrofa)	BDBM50368775 (CHEMBL1790960) Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C108H159N25O31S5/c1-12-21-66(92(147)132-86(56(9)13-2)106(161)124-76(108(163)164)40-60-43-112-65-25-18-17-24-63(60)65)117-107(162)87(57(10)137)133-98(153)71(37-54(5)6)118-96(151)74(41-61-44-111-52-113-61)121-102(157)80-49-167-166-48-64(110)88(143)125-77(45-134)101(156)130-81-50-168-169-51-82(104(159)131-85(55(7)8)105(160)123-73(39-59-27-29-62(138)30-28-59)94(149)120-72(95(150)129-80)38-58-22-15-14-16-23-58)128-90(145)68(31-32-83(139)140)115-89(144)67(26-19-20-34-109)114-97(152)75(42-84(141)142)122-91(146)69(33-35-165-11)116-93(148)70(36-53(3)4)119-99(154)78(46-135)126-100(155)79(47-136)127-103(81)158/h14-18,22-25,27-30,43-44,52-57,64,66-82,85-87,112,134-138H,12-13,19-21,26,31-42,45-51,109-110H2,1-11H3,(H,111,113)(H,114,152)(H,115,144)(H,116,148)(H,117,162)(H,118,151)(H,119,154)(H,120,149)(H,121,157)(H,122,146)(H,123,160)(H,124,161)(H,125,143)(H,126,155)(H,127,158)(H,128,145)(H,129,150)(H,130,156)(H,131,159)(H,132,147)(H,133,153)(H,139,140)(H,141,142)(H,163,164)/t56-,57+,64+,66-,67+,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81+,82+,85-,86-,87-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Chemical Industries, Ltd. Curated by ChEMBL					Assay Description Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor				J Med Chem 36: 4087-93 (1994) BindingDB Entry DOI: 10.7270/Q2FT8MPC
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