BDBM50368774 CHEMBL1790963

SMILES: CC[C@H](C)[C@H](NC(=O)[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@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=ZMJWLZSSDDQJDP-BDPFHAEJSA-N

Data: 2 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 2 hits for monomerid = 50368774   

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)	BDBM50368774 (CHEMBL1790963) Show SMILES CC[C@H](C)[C@H](NC(=O)[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@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C109H161N25O31S5/c1-13-56(9)86(106(161)124-76(109(164)165)40-61-43-113-66-25-19-18-24-64(61)66)132-107(162)87(57(10)14-2)133-108(163)88(58(11)138)134-98(153)71(37-54(5)6)118-96(151)74(41-62-44-112-52-114-62)121-102(157)80-49-168-167-48-65(111)89(144)125-77(45-135)101(156)130-81-50-169-170-51-82(104(159)131-85(55(7)8)105(160)123-73(39-60-27-29-63(139)30-28-60)94(149)120-72(95(150)129-80)38-59-22-16-15-17-23-59)128-91(146)68(31-32-83(140)141)116-90(145)67(26-20-21-34-110)115-97(152)75(42-84(142)143)122-92(147)69(33-35-166-12)117-93(148)70(36-53(3)4)119-99(154)78(46-136)126-100(155)79(47-137)127-103(81)158/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-88,113,135-139H,13-14,20-21,26,31-42,45-51,110-111H2,1-12H3,(H,112,114)(H,115,152)(H,116,145)(H,117,148)(H,118,151)(H,119,154)(H,120,149)(H,121,157)(H,122,147)(H,123,160)(H,124,161)(H,125,144)(H,126,155)(H,127,158)(H,128,146)(H,129,150)(H,130,156)(H,131,159)(H,132,162)(H,133,163)(H,134,153)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67+,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81+,82+,85-,86-,87-,88-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.190	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
					More data for this Ligand-Target Pair
Endothelin receptor ET-B (Bos taurus)	BDBM50368774 (CHEMBL1790963) Show SMILES CC[C@H](C)[C@H](NC(=O)[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@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C109H161N25O31S5/c1-13-56(9)86(106(161)124-76(109(164)165)40-61-43-113-66-25-19-18-24-64(61)66)132-107(162)87(57(10)14-2)133-108(163)88(58(11)138)134-98(153)71(37-54(5)6)118-96(151)74(41-62-44-112-52-114-62)121-102(157)80-49-168-167-48-65(111)89(144)125-77(45-135)101(156)130-81-50-169-170-51-82(104(159)131-85(55(7)8)105(160)123-73(39-60-27-29-63(139)30-28-60)94(149)120-72(95(150)129-80)38-59-22-16-15-17-23-59)128-91(146)68(31-32-83(140)141)116-90(145)67(26-20-21-34-110)115-97(152)75(42-84(142)143)122-92(147)69(33-35-166-12)117-93(148)70(36-53(3)4)119-99(154)78(46-136)126-100(155)79(47-137)127-103(81)158/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-88,113,135-139H,13-14,20-21,26,31-42,45-51,110-111H2,1-12H3,(H,112,114)(H,115,152)(H,116,145)(H,117,148)(H,118,151)(H,119,154)(H,120,149)(H,121,157)(H,122,147)(H,123,160)(H,124,161)(H,125,144)(H,126,155)(H,127,158)(H,128,146)(H,129,150)(H,130,156)(H,131,159)(H,132,162)(H,133,163)(H,134,153)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67+,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81+,82+,85-,86-,87-,88-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.330	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 bovine cerebrum membrane for Endothelin B receptor				J Med Chem 36: 4087-93 (1994) BindingDB Entry DOI: 10.7270/Q2FT8MPC
					More data for this Ligand-Target Pair