null

SMILES: CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1

InChI Key: InChIKey=NQEXNUZFXBFSAT-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50388471   

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
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50388471 (CHEMBL2057282) Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1 Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>3.16E+3	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity against S1P3 receptor by cell based FRET assay				J Med Chem 55: 4286-96 (2012) Article DOI: 10.1021/jm2016107 BindingDB Entry DOI: 10.7270/Q2F190SQ
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50388471 (CHEMBL2057282) Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1 Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.158	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity against S1P1 receptor by cell based FRET assay				J Med Chem 55: 4286-96 (2012) Article DOI: 10.1021/jm2016107 BindingDB Entry DOI: 10.7270/Q2F190SQ
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50388471 (CHEMBL2057282) Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1 Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2C9				J Med Chem 55: 4286-96 (2012) Article DOI: 10.1021/jm2016107 BindingDB Entry DOI: 10.7270/Q2F190SQ
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50388471 (CHEMBL2057282) Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1 Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP1A2				J Med Chem 55: 4286-96 (2012) Article DOI: 10.1021/jm2016107 BindingDB Entry DOI: 10.7270/Q2F190SQ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50388471 (CHEMBL2057282) Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1 Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2D6				J Med Chem 55: 4286-96 (2012) Article DOI: 10.1021/jm2016107 BindingDB Entry DOI: 10.7270/Q2F190SQ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50388471 (CHEMBL2057282) Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1 Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Med Chem 55: 4286-96 (2012) Article DOI: 10.1021/jm2016107 BindingDB Entry DOI: 10.7270/Q2F190SQ
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50388471 (CHEMBL2057282) Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1 Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 4286-96 (2012) Article DOI: 10.1021/jm2016107 BindingDB Entry DOI: 10.7270/Q2F190SQ
					More data for this Ligand-Target Pair