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Compile Data Set for Download or QSAR

Found 31 hits from Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Binding affinity to AT2 receptor (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM322155
PNG
(US10183931, SLx-2119 | US9815820, SLx-2119)
Show SMILES CC(C)NC(=O)COc1cccc(c1)-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
Show InChI InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
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40n/an/an/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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1.00E+4n/an/an/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Binding affinity to AT1 receptor (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/s2
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n/an/a 1n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128063
PNG
(Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...)
Show SMILES CN(CCCCCCOc1ccc2c(nsc2c1)-c1ccc(Br)cc1)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 2.90n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50255431
PNG
(4-(trifluoromethyl)phenyl 4-(5-(allyl(methyl)amino...)
Show SMILES CN(CCCCC[C@H]1CC[C@@H](CC1)N(C)C(=O)Oc1ccc(cc1)C(F)(F)F)CC=C
Show InChI InChI=1/C24H35F3N2O2/c1-4-17-28(2)18-7-5-6-8-19-9-13-21(14-10-19)29(3)23(30)31-22-15-11-20(12-16-22)24(25,26)27/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3/t19-,21-
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n/an/a 5n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128065
PNG
(CHEMBL304858 | CHEMBL324162 | N-allyl-6-(4-(4-brom...)
Show SMILES CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)CC=C
Show InChI InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 5.70n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50468574
PNG
(CHEMBL4116008)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/s2
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n/an/a 6n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of JNK3 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JNK2/JNK3


(Homo sapiens (Human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/s2
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n/an/a 7n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of JNK2 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50394835
PNG
(CHEMBL2164235)
Show SMILES CCCN(C)CCCC#C[C@H]1CC[C@@H](CC1)N(C)C(=O)Oc1ccc(Cl)cc1
Show InChI InChI=1/C23H33ClN2O2/c1-4-17-25(2)18-7-5-6-8-19-9-13-21(14-10-19)26(3)23(27)28-22-15-11-20(24)12-16-22/h11-12,15-16,19,21H,4-5,7,9-10,13-14,17-18H2,1-3H3/t19-,21-
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n/an/a 7.80n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50128070
PNG
((4''-{[ALLYL(METHYL)AMINO]METHYL}-1,1''-BIPHENYL-4...)
Show SMILES CN(CC=C)Cc1ccc(cc1)-c1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
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n/an/a 8n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50468574
PNG
(CHEMBL4116008)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
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n/an/a 8n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50394836
PNG
(CHEMBL2164234)
Show SMILES CCN(CCO)CCCC#C[C@H]1CC[C@@H](CC1)N(C)C(=O)Oc1ccc(Cl)cc1
Show InChI InChI=1/C23H33ClN2O3/c1-3-26(17-18-27)16-6-4-5-7-19-8-12-21(13-9-19)25(2)23(28)29-22-14-10-20(24)11-15-22/h10-11,14-15,19,21,27H,3-4,6,8-9,12-13,16-18H2,1-2H3/t19-,21-
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n/an/a 10n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of tankyrase1/2 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lanosterol synthase


(Homo sapiens (Human))
BDBM50394833
PNG
(CHEMBL2164237)
Show SMILES CN(CCO)CCCCC[C@H]1CC[C@@H](CC1)N(C)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C22H35F3N2O3S/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3/t18-,20-
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n/an/a 11.2n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50468574
PNG
(CHEMBL4116008)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
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n/an/a 12n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50394834
PNG
(CHEMBL2164236)
Show SMILES CCN(CCO)C[C@H]1CC[C@H](CCN(C)C(=O)Oc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1/C22H33F3N2O3/c1-3-27(14-15-28)16-18-6-4-17(5-7-18)12-13-26(2)21(29)30-20-10-8-19(9-11-20)22(23,24)25/h8-11,17-18,28H,3-7,12-16H2,1-2H3/t17-,18-
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n/an/a 12.7n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50255473
PNG
(2-((4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy...)
Show SMILES CCN(CCO)CCCCOc1ccc2c(nsc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C21H25BrN2O2S/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15,25H,2-4,11-14H2,1H3
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n/an/a 17.8n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor Edg-5/Sphingosine 1-phosphate receptor Edg-3


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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n/an/a 20n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P2 receptor


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2 (S1P2)


(Rattus norvegicus (Rat))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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n/an/a 20n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Antagonist activity at rat S1P2 receptor


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50394832
PNG
(CHEMBL2164238)
Show SMILES CN(CC[C@H]1CC[C@@H](CC1)C(=O)N1CCC(O)CC1)C(=O)Oc1ccc(Cl)cc1
Show InChI InChI=1/C22H31ClN2O4/c1-24(22(28)29-20-8-6-18(23)7-9-20)13-10-16-2-4-17(5-3-16)21(27)25-14-11-19(26)12-15-25/h6-9,16-17,19,26H,2-5,10-15H2,1H3/t16-,17-
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n/an/a 28.7n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging


J Med Chem 55: 4990-5002 (2012)


Article DOI: 10.1021/jm300256z
BindingDB Entry DOI: 10.7270/Q2BZ674B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8/9


(Homo sapiens (Human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/s2
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n/an/a 61n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM322155
PNG
(US10183931, SLx-2119 | US9815820, SLx-2119)
Show SMILES CC(C)NC(=O)COc1cccc(c1)-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
Show InChI InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
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n/an/a 100n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
MAP kinase ERK1


(Homo sapiens (Human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/s2
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n/an/a 480n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of ERK1 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50248764
PNG
(2-bromo-4-(6,7-dimethoxyquinazolin-4-ylamino)pheno...)
Show SMILES COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50468575
PNG
(CHEMBL2312139)
Show SMILES Oc1ccc(C[C@@H]2N3[C@H](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of CBP (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50364378
PNG
(CHEMBL1950289)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CCOC3)c2n1
Show InChI InChI=1/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/s2
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n/an/a 3.40E+3n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50312869
PNG
(4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...)
Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of SK2 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50312869
PNG
(4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...)
Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)
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n/an/a 3.50E+4n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Inhibition of SK1 (unknown origin)


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50041978
PNG
(CHEMBL3134157)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
Show InChI InChI=1/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/s2
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n/an/an/a 5n/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Binding affinity to SK1 (unknown origin) assessed as inhibition of sphingosine phosphorylation


J Med Chem 61: 9811-9840 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)