BDBM50284769 (S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cyclopropyl-2-[((2R,6S)-2,6-dimethyl-piperidine-1-carbonyl)-amino]-acetylamino}-propionylamino)-hexanoic acid::CHEMBL284250

SMILES: CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O

InChI Key: InChIKey=XDNAXXIOBHFZDQ-PKWKGPSUSA-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 = 50284769   

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-B (Sus scrofa)	BDBM50284769 ((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cycl...) Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23-,24+,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	0.810	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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50284769 ((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cycl...) Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23-,24+,25-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	16	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
EDNRB (Homo sapiens (Human))	BDBM50284769 ((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cycl...) Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23-,24+,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	0.800	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
Endothelin receptor ET-A (Sus scrofa)	BDBM50284769 ((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cycl...) Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23-,24+,25-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.80	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