BDBM50094004 4-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-cyclohexylmethyl-5-pyridin-2-yl-2H-pyrazole-3-carboxylic acid::CHEMBL314454

SMILES: OC(=O)c1c(Cc2cc3OCOc3cc2Cl)c(nn1CC1CCCCC1)-c1ccccn1

InChI Key: InChIKey=MDXRTAJOTSWYIC-UHFFFAOYSA-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 = 50094004   

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 (RAT)	BDBM50094004 (4-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-cyclohe...) Show SMILES OC(=O)c1c(Cc2cc3OCOc3cc2Cl)c(nn1CC1CCCCC1)-c1ccccn1 Show InChI InChI=1S/C24H24ClN3O4/c25-18-12-21-20(31-14-32-21)11-16(18)10-17-22(19-8-4-5-9-26-19)27-28(23(17)24(29)30)13-15-6-2-1-3-7-15/h4-5,8-9,11-12,15H,1-3,6-7,10,13-14H2,(H,29,30)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by ChEMBL					Assay Description In vitro binding affinity to endothelin B receptor in rat cerebellum				Bioorg Med Chem Lett 10: 2575-8 (2001) BindingDB Entry DOI: 10.7270/Q22R3QW9
					More data for this Ligand-Target Pair
EDNRA (RAT)	BDBM50094004 (4-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-cyclohe...) Show SMILES OC(=O)c1c(Cc2cc3OCOc3cc2Cl)c(nn1CC1CCCCC1)-c1ccccn1 Show InChI InChI=1S/C24H24ClN3O4/c25-18-12-21-20(31-14-32-21)11-16(18)10-17-22(19-8-4-5-9-26-19)27-28(23(17)24(29)30)13-15-6-2-1-3-7-15/h4-5,8-9,11-12,15H,1-3,6-7,10,13-14H2,(H,29,30)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by ChEMBL					Assay Description In vitro binding affinity to endothelin A receptor in rat heart ventricles				Bioorg Med Chem Lett 10: 2575-8 (2001) BindingDB Entry DOI: 10.7270/Q22R3QW9
					More data for this Ligand-Target Pair