Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50039582 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50361891
(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
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| Article
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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 3A4
(Homo sapiens (Human)) | BDBM50361891
(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
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| Article
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50361891
(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
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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 4
(Homo sapiens (Human)) | BDBM50361891
(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
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| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/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 5
(Homo sapiens (Human)) | BDBM50361891
(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
NCI pathway
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| Article
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| n/a | n/a | n/a | n/a | 4.30E+3 | n/a | n/a | n/a | n/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)) | BDBM50380340
(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
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| n/a | n/a | n/a | n/a | 430 | n/a | n/a | n/a | n/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)) | BDBM50380341
(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
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| CHEMBL
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PC sid
UniChem
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| n/a | n/a | n/a | n/a | 230 | n/a | n/a | n/a | n/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
(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
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| n/a | n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/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)) | BDBM50380343
(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
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 68 | n/a | n/a | n/a | n/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)) | BDBM50380344
(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
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.40 | n/a | n/a | n/a | n/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
(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
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| n/a | n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/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
(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
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| n/a | n/a | n/a | n/a | 38 | n/a | n/a | n/a | n/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
(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
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UniChem
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| n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/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
(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
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| n/a | n/a | n/a | n/a | 6.80 | n/a | n/a | n/a | n/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 3
(Homo sapiens (Human)) | BDBM50361891
(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
NCI pathway
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| n/a | n/a | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/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 3
(Homo sapiens (Human)) | BDBM50380340
(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
NCI pathway
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| n/a | n/a | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/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)) | BDBM50361891
(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
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| n/a | n/a | n/a | n/a | 35 | n/a | n/a | n/a | n/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
(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
NCI pathway
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PubMed
| n/a | n/a | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/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 | |
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