BDBM50281579 (S)-3-{2-[((R)-2-Acetylamino-3-phenyl-propionyl)-benzyl-amino]-acetylamino}-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid::CHEMBL148751

SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(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=KHLJXSVWOGJLNX-PLWYTWDASA-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 = 50281579   

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 (Mus musculus)	BDBM50281579 ((S)-3-{2-[((R)-2-Acetylamino-3-phenyl-propionyl)-b...) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(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/C47H59N7O10/c1-6-28(3)41(44(60)51-38(47(63)64)23-33-25-48-35-21-15-14-20-34(33)35)53-45(61)42(29(4)7-2)52-43(59)36(24-40(57)58)50-39(56)27-54(26-32-18-12-9-13-19-32)46(62)37(49-30(5)55)22-31-16-10-8-11-17-31/h8-21,25,28-29,36-38,41-42,48H,6-7,22-24,26-27H2,1-5H3,(H,49,55)(H,50,56)(H,51,60)(H,52,59)(H,53,61)(H,57,58)(H,63,64)/t28-,29-,36+,37-,38+,41+,42+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells				Bioorg Med Chem Lett 3: 519-524 (1993) Article DOI: 10.1016/S0960-894X(01)81219-1 BindingDB Entry DOI: 10.7270/Q27081C5
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50281579 ((S)-3-{2-[((R)-2-Acetylamino-3-phenyl-propionyl)-b...) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(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/C47H59N7O10/c1-6-28(3)41(44(60)51-38(47(63)64)23-33-25-48-35-21-15-14-20-34(33)35)53-45(61)42(29(4)7-2)52-43(59)36(24-40(57)58)50-39(56)27-54(26-32-18-12-9-13-19-32)46(62)37(49-30(5)55)22-31-16-10-8-11-17-31/h8-21,25,28-29,36-38,41-42,48H,6-7,22-24,26-27H2,1-5H3,(H,49,55)(H,50,56)(H,51,60)(H,52,59)(H,53,61)(H,57,58)(H,63,64)/t28-,29-,36+,37-,38+,41+,42+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The inhibitory constant of the compound was evaluated against Endothelin A receptor				Bioorg Med Chem Lett 3: 519-524 (1993) Article DOI: 10.1016/S0960-894X(01)81219-1 BindingDB Entry DOI: 10.7270/Q27081C5
					More data for this Ligand-Target Pair