BDBM50454651 CHEMBL1205177::TAK-044

SMILES: CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N2CCN(CC2)c2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1

InChI Key: InChIKey=HAHANBGRLRTDGL-HKJVWEGHSA-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 = 50454651   

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
EDNRB (Homo sapiens (Human))	BDBM50454651 (CHEMBL1205177 | TAK-044) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N2CCN(CC2)c2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1 |r| Show InChI InChI=1S/C45H53N9O11S/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59)/t30-,31+,32-,33+,34-,39+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin B receptor				J Med Chem 40: 3217-27 (1997) Article DOI: 10.1021/jm970101g BindingDB Entry DOI: 10.7270/Q2C24VJR
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50454651 (CHEMBL1205177 | TAK-044) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N2CCN(CC2)c2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1 |r| Show InChI InChI=1S/C45H53N9O11S/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59)/t30-,31+,32-,33+,34-,39+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin A receptor				J Med Chem 40: 3217-27 (1997) Article DOI: 10.1021/jm970101g BindingDB Entry DOI: 10.7270/Q2C24VJR
					More data for this Ligand-Target Pair