BDBM50532552 CHEMBL4448752

SMILES: O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1

InChI Key: InChIKey=KEQLVIFRZVZQOA-RBUKOAKNSA-N

Data: 8 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 8 hits for monomerid = 50532552   

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 4 (Homo sapiens (Human))	BDBM50532552 (CHEMBL4448752) Show SMILES O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1 |r| Show InChI InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.920	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at S1P4 receptor (unknown origin) measured after 45 mins by [35S]GTP-gammaS binding assay				J Med Chem 59: 6248-64 (2016) Article DOI: 10.1021/acs.jmedchem.6b00373
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 5 (Homo sapiens (Human))	BDBM50532552 (CHEMBL4448752) Show SMILES O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1 |r| Show InChI InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.10	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at S1P5 receptor (unknown origin) measured after 45 mins by [35S]GTP-gammaS binding assay				J Med Chem 59: 6248-64 (2016) Article DOI: 10.1021/acs.jmedchem.6b00373
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 4 (Homo sapiens (Human))	BDBM50532552 (CHEMBL4448752) Show SMILES O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1 |r| Show InChI InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.920	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at S1P4 receptor (unknown origin) measured after 45 mins by [35S]GTP-gammaS binding assay				J Med Chem 59: 6248-64 (2016) Article DOI: 10.1021/acs.jmedchem.6b00373
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50532552 (CHEMBL4448752) Show SMILES O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1 |r| Show InChI InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay				J Med Chem 59: 6248-64 (2016) Article DOI: 10.1021/acs.jmedchem.6b00373
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50532552 (CHEMBL4448752) Show SMILES O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1 |r| Show InChI InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay				J Med Chem 59: 6248-64 (2016) Article DOI: 10.1021/acs.jmedchem.6b00373
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50532552 (CHEMBL4448752) Show SMILES O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1 |r| Show InChI InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.5	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay				J Med Chem 59: 6248-64 (2016) Article DOI: 10.1021/acs.jmedchem.6b00373
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50532552 (CHEMBL4448752) Show SMILES O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1 |r| Show InChI InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.5	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay				J Med Chem 59: 6248-64 (2016) Article DOI: 10.1021/acs.jmedchem.6b00373
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 5 (Homo sapiens (Human))	BDBM50532552 (CHEMBL4448752) Show SMILES O[C@H](CN1CCC[C@@H](C1)C(O)=O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1 |r| Show InChI InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.10	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at S1P5 receptor (unknown origin) measured after 45 mins by [35S]GTP-gammaS binding assay				J Med Chem 59: 6248-64 (2016) Article DOI: 10.1021/acs.jmedchem.6b00373
					More data for this Ligand-Target Pair