BDBM50061086 (2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro-propane-1-sulfonyl)-propyl-amino]-ethyl}-2-(3-fluoro-4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid::CHEMBL325581

SMILES: CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl

InChI Key: InChIKey=IPZKGERDMRMXJO-VANUSSGQSA-N

Data: 7 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 7 hits for monomerid = 50061086   

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)	BDBM50061086 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro...) Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl Show InChI InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability to displace endothelin ([125I]-ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.				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
EDNRB (Homo sapiens (Human))	BDBM50061086 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro...) Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl Show InChI InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding assay performed using human Endothelin B receptor (hETB) expressed in chinese hamster ovary cells(CHO)				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))	BDBM50061086 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro...) Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl Show InChI InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability of the compound to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin A receptor of MMQ cells.				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 receptor ET-B (Sus scrofa)	BDBM50061086 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro...) Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl Show InChI InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability to displace endothelin ([125I]-ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.				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
EDNRB (Homo sapiens (Human))	BDBM50061086 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro...) Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl Show InChI InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.830	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability of the compound to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin B receptor of chinese hamster ovary(CHO) cells.				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))	BDBM50061086 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro...) Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl Show InChI InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding assay performed using human Endothelin A receptor (hETA) expressed in chinese hamster ovary cells(CHO).				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
EDNRA (RAT)	BDBM50061086 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro...) Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl Show InChI InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent.				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