new BindingDB logo
myBDB logout

PubMed code 24900263

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50380340
PNG
(CHEMBL2017803)
Show SMILES COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
Show InChI InChI=1S/C20H22ClN3O2S/c1-26-18-8-4-3-7-15(18)19(25)23-20(27)22-14-9-10-17(16(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,25,27)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380341
PNG
(CHEMBL2017804)
Show SMILES COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
Show InChI InChI=1S/C20H22ClN3O3/c1-27-18-8-4-3-7-15(18)19(25)23-20(26)22-14-9-10-17(16(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,25,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 230n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380346
PNG
(CHEMBL2017809)
Show SMILES COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2nccs2)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H14F3N3O3S/c1-28-15-5-3-2-4-13(15)16(26)25-18(27)24-11-6-7-12(17-23-8-9-29-17)14(10-11)19(20,21)22/h2-10H,1H3,(H2,24,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 38n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P2 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>5.00E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P4 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as calcium mobilization-induced bioluminescence change after mea...


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380344
PNG
(CHEMBL2017807)
Show SMILES COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(C)C
Show InChI InChI=1S/C24H24N2O3/c1-16(2)21-15-18(13-14-19(21)17-9-5-4-6-10-17)25-24(28)26-23(27)20-11-7-8-12-22(20)29-3/h4-16H,1-3H3,(H2,25,26,27,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 5.40n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 35n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 4.30E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as calcium mobilization-induced bioluminescence change measured ...


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380343
PNG
(CHEMBL2017806)
Show SMILES COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H17F3N2O3/c1-30-19-10-6-5-9-17(19)20(28)27-21(29)26-15-11-12-16(14-7-3-2-4-8-14)18(13-15)22(23,24)25/h2-13H,1H3,(H2,26,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 68n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380347
PNG
(CHEMBL2017810)
Show SMILES COc1ccccc1C(=O)NC(=O)Nc1ccc(C(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N2O3/c1-11(2)13-9-8-12(10-15(13)19(20,21)22)23-18(26)24-17(25)14-6-4-5-7-16(14)27-3/h4-11H,1-3H3,(H2,23,24,25,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 14n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380345
PNG
(CHEMBL2017808)
Show SMILES COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccn2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-8-3-2-6-15(18)19(28)27-20(29)26-13-9-10-14(16(12-13)21(22,23)24)17-7-4-5-11-25-17/h2-12H,1H3,(H2,26,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 13n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380348
PNG
(CHEMBL2017811)
Show SMILES COc1ccccc1C(=O)NC(=O)Nc1ccc(OCC(F)(F)F)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F6N2O4/c1-29-13-5-3-2-4-11(13)15(27)26-16(28)25-10-6-7-14(30-9-17(19,20)21)12(8-10)18(22,23)24/h2-8H,9H2,1H3,(H2,25,26,27,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 6.80n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380340
PNG
(CHEMBL2017803)
Show SMILES COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
Show InChI InChI=1S/C20H22ClN3O2S/c1-26-18-8-4-3-7-15(18)19(25)23-20(27)22-14-9-10-17(16(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,25,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 430n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50380342
PNG
(CHEMBL2017805)
Show SMILES COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N3O3/c1-30-18-8-4-3-7-15(18)19(28)26-20(29)25-14-9-10-17(16(13-14)21(22,23)24)27-11-5-2-6-12-27/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,25,26,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 13n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%