BDBM50284768 (S)-2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2R,6S)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-3-methyl-butyrylamino}-propionylamino)-hexanoic acid::CHEMBL431124

SMILES: CCCC[C@H](NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O

InChI Key: InChIKey=WTIMYTIFDDIBIP-DBKYNLIOSA-N

Data: 4 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 4 hits for monomerid = 50284768   

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)	BDBM50284768 ((S)-2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2R,6S...) Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O Show InChI InChI=1S/C31H44N6O5/c1-6-7-14-24(30(40)41)34-28(38)25(16-22-21-13-8-9-15-23(21)33-26(22)17-32)35-29(39)27(18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-25,27,33H,6-7,10-12,14,16H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24-,25+,27?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.				Bioorg Med Chem Lett 5: 1483-1488 (1995) Article DOI: 10.1016/0960-894X(95)00237-N BindingDB Entry DOI: 10.7270/Q27D2VM3
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50284768 ((S)-2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2R,6S...) Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O Show InChI InChI=1S/C31H44N6O5/c1-6-7-14-24(30(40)41)34-28(38)25(16-22-21-13-8-9-15-23(21)33-26(22)17-32)35-29(39)27(18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-25,27,33H,6-7,10-12,14,16H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24-,25+,27?/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Functional inhibition of ET-1 induced [Ca2+] increase in human neuroblastoma-derived SK-N-MC cells, which express Endothelin A receptor				Bioorg Med Chem Lett 5: 1483-1488 (1995) Article DOI: 10.1016/0960-894X(95)00237-N BindingDB Entry DOI: 10.7270/Q27D2VM3
					More data for this Ligand-Target Pair
Endothelin receptor ET-B (Sus scrofa)	BDBM50284768 ((S)-2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2R,6S...) Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O Show InChI InChI=1S/C31H44N6O5/c1-6-7-14-24(30(40)41)34-28(38)25(16-22-21-13-8-9-15-23(21)33-26(22)17-32)35-29(39)27(18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-25,27,33H,6-7,10-12,14,16H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24-,25+,27?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes				Bioorg Med Chem Lett 5: 1483-1488 (1995) Article DOI: 10.1016/0960-894X(95)00237-N BindingDB Entry DOI: 10.7270/Q27D2VM3
					More data for this Ligand-Target Pair
EDNRB (Homo sapiens (Human))	BDBM50284768 ((S)-2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2R,6S...) Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O Show InChI InChI=1S/C31H44N6O5/c1-6-7-14-24(30(40)41)34-28(38)25(16-22-21-13-8-9-15-23(21)33-26(22)17-32)35-29(39)27(18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-25,27,33H,6-7,10-12,14,16H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24-,25+,27?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Functional inhibition of ET-1 induced [Ca2+] increase in human Girardi heart (hGH) cells, which express Endothelin B receptor				Bioorg Med Chem Lett 5: 1483-1488 (1995) Article DOI: 10.1016/0960-894X(95)00237-N BindingDB Entry DOI: 10.7270/Q27D2VM3
					More data for this Ligand-Target Pair