BDBM50156672 CHEMBL3794064

SMILES: OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1

InChI Key: InChIKey=RRPYZEWVBYBTJC-UHFFFAOYSA-N

Data: 8 IC50  5 EC50

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 15 hits for monomerid = 50156672   

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))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes assessed as stimulation of [35S]GTPgamma binding incubated ...				Bioorg Med Chem Lett 26: 2470-4 (2016) BindingDB Entry DOI: 10.7270/Q23T9K3M
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.470	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.270	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Induction of internalization of C-terminal GFP-fused human S1P1 receptor expressed in CHO cell membranes after 50 mins				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GSC2 (Saccharomyces cerevisiae)	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human ERG by patch clamp method				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2B6 (unknown origin)				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2C8 (unknown origin)				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 59: 2820-40 (2016) BindingDB Entry DOI: 10.7270/Q2HH6N0K
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	n/a	n/a	0.470	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50156672 (CHEMBL3794064) Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1 Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.470	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Agonist activity at human S1P1 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liq...				Bioorg Med Chem Lett 26: 2470-4 (2016) BindingDB Entry DOI: 10.7270/Q23T9K3M
					More data for this Ligand-Target Pair