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Compile Data Set for Download or QSAR

Found 406 hits with Last Name = 'roussel' and Initial = 'p'   
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
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121409
PNG
(CHEMBL118206 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)/p-1
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100n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121424
PNG
(CHEMBL119111 | Lithium; 5-(6-chloro-pyrazin-2-ylox...)
Show SMILES [O-]C(=O)c1cc(Oc2cncc(Cl)n2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H10Cl3N3O4/c19-9-1-3-11(13(20)5-9)17(25)23-14-4-2-10(6-12(14)18(26)27)28-16-8-22-7-15(21)24-16/h1-8H,(H,23,25)(H,26,27)/p-1
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160n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121420
PNG
(CHEMBL330938 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(Oc2ncccc2[N+]([O-])=O)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H11Cl2N3O6/c20-10-3-5-12(14(21)8-10)17(25)23-15-6-4-11(9-13(15)19(26)27)30-18-16(24(28)29)2-1-7-22-18/h1-9H,(H,23,25)(H,26,27)/p-1
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170n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121421
PNG
(CHEMBL118546 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(Oc2ccc(cn2)[N+]([O-])=O)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H11Cl2N3O6/c20-10-1-4-13(15(21)7-10)18(25)23-16-5-3-12(8-14(16)19(26)27)30-17-6-2-11(9-22-17)24(28)29/h1-9H,(H,23,25)(H,26,27)/p-1
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180n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121422
PNG
(CHEMBL119869 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(OCc2cccs2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H13Cl2NO4S/c20-11-3-5-14(16(21)8-11)18(23)22-17-6-4-12(9-15(17)19(24)25)26-10-13-2-1-7-27-13/h1-9H,10H2,(H,22,23)(H,24,25)/p-1
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400n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121415
PNG
(CHEMBL119030 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(ccc1NC(=O)c1ccc(Cl)cc1Cl)-c1ccco1
Show InChI InChI=1S/C18H11Cl2NO4/c19-11-4-5-12(14(20)9-11)17(22)21-15-6-3-10(8-13(15)18(23)24)16-2-1-7-25-16/h1-9H,(H,21,22)(H,23,24)/p-1
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500n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121414
PNG
(CHEMBL333890 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(OCCc2ccsc2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H15Cl2NO4S/c21-13-1-3-15(17(22)9-13)19(24)23-18-4-2-14(10-16(18)20(25)26)27-7-5-12-6-8-28-11-12/h1-4,6,8-11H,5,7H2,(H,23,24)(H,25,26)/p-1
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600n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121418
PNG
(CHEMBL119078 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(ccc1NC(=O)c1ccc(Cl)cc1Cl)-c1cccc2cccnc12
Show InChI InChI=1S/C23H14Cl2N2O3/c24-15-7-8-17(19(25)12-15)22(28)27-20-9-6-14(11-18(20)23(29)30)16-5-1-3-13-4-2-10-26-21(13)16/h1-12H,(H,27,28)(H,29,30)/p-1
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700n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121411
PNG
(CHEMBL118617 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(ccc1NC(=O)c1ccc(Cl)cc1Cl)-c1ccsc1
Show InChI InChI=1S/C18H11Cl2NO3S/c19-12-2-3-13(15(20)8-12)17(22)21-16-4-1-10(7-14(16)18(23)24)11-5-6-25-9-11/h1-9H,(H,21,22)(H,23,24)/p-1
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900n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121423
PNG
(CHEMBL119278 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(OCCc2cccs2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H15Cl2NO4S/c21-12-3-5-15(17(22)10-12)19(24)23-18-6-4-13(11-16(18)20(25)26)27-8-7-14-2-1-9-28-14/h1-6,9-11H,7-8H2,(H,23,24)(H,25,26)/p-1
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1.00E+3n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121413
PNG
(CHEMBL118852 | Lithium; 4-(2,4-dichloro-benzoylami...)
Show SMILES CCOc1cccc(c1)-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(c1)C([O-])=O
Show InChI InChI=1S/C22H17Cl2NO4/c1-2-29-16-5-3-4-13(10-16)14-6-9-20(18(11-14)22(27)28)25-21(26)17-8-7-15(23)12-19(17)24/h3-12H,2H2,1H3,(H,25,26)(H,27,28)/p-1
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1.20E+3n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121416
PNG
(CHEMBL325172 | Lithium; 3'-carboxy-4-(2,4-dichloro...)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(c1)C([O-])=O
Show InChI InChI=1S/C21H13Cl2NO5/c22-14-5-6-15(17(23)10-14)19(25)24-18-7-4-12(9-16(18)21(28)29)11-2-1-3-13(8-11)20(26)27/h1-10H,(H,24,25)(H,26,27)(H,28,29)/p-1
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1.40E+3n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121410
PNG
(CHEMBL420525 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(OCCc2ccccn2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H16Cl2N2O4/c22-13-4-6-16(18(23)11-13)20(26)25-19-7-5-15(12-17(19)21(27)28)29-10-8-14-3-1-2-9-24-14/h1-7,9,11-12H,8,10H2,(H,25,26)(H,27,28)/p-1
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1.50E+3n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121417
PNG
(CHEMBL119646 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(c1)C([O-])=O
Show InChI InChI=1S/C17H15Cl2NO4S/c1-25-7-6-24-11-3-5-15(13(9-11)17(22)23)20-16(21)12-4-2-10(18)8-14(12)19/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,22,23)/p-1
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1.60E+3n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121412
PNG
(2-(2,4-Dichloro-benzoylamino)-5-methyl-benzoic aci...)
Show SMILES Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(c1)C(O)=O
Show InChI InChI=1S/C15H11Cl2NO3/c1-8-2-5-13(11(6-8)15(20)21)18-14(19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)(H,20,21)
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2.20E+3n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121419
PNG
(CHEMBL119798 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(c2)C([O-])=O)cc1
Show InChI InChI=1S/C23H19Cl2NO5/c1-2-30-16-6-3-14(4-7-16)13-31-17-8-10-21(19(12-17)23(28)29)26-22(27)18-9-5-15(24)11-20(18)25/h3-12H,2,13H2,1H3,(H,26,27)(H,28,29)/p-1
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3.60E+3n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121417
PNG
(CHEMBL119646 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(c1)C([O-])=O
Show InChI InChI=1S/C17H15Cl2NO4S/c1-25-7-6-24-11-3-5-15(13(9-11)17(22)23)20-16(21)12-4-2-10(18)8-14(12)19/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,22,23)/p-1
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1.90E+4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121414
PNG
(CHEMBL333890 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(OCCc2ccsc2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H15Cl2NO4S/c21-13-1-3-15(17(22)9-13)19(24)23-18-4-2-14(10-16(18)20(25)26)27-7-5-12-6-8-28-11-12/h1-4,6,8-11H,5,7H2,(H,23,24)(H,25,26)/p-1
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2.00E+4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121424
PNG
(CHEMBL119111 | Lithium; 5-(6-chloro-pyrazin-2-ylox...)
Show SMILES [O-]C(=O)c1cc(Oc2cncc(Cl)n2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H10Cl3N3O4/c19-9-1-3-11(13(20)5-9)17(25)23-14-4-2-10(6-12(14)18(26)27)28-16-8-22-7-15(21)24-16/h1-8H,(H,23,25)(H,26,27)/p-1
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2.10E+4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121415
PNG
(CHEMBL119030 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(ccc1NC(=O)c1ccc(Cl)cc1Cl)-c1ccco1
Show InChI InChI=1S/C18H11Cl2NO4/c19-11-4-5-12(14(20)9-11)17(22)21-15-6-3-10(8-13(15)18(23)24)16-2-1-7-25-16/h1-9H,(H,21,22)(H,23,24)/p-1
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2.20E+4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121422
PNG
(CHEMBL119869 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(OCc2cccs2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H13Cl2NO4S/c20-11-3-5-14(16(21)8-11)18(23)22-17-6-4-12(9-15(17)19(24)25)26-10-13-2-1-7-27-13/h1-9H,10H2,(H,22,23)(H,24,25)/p-1
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2.50E+4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121411
PNG
(CHEMBL118617 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(ccc1NC(=O)c1ccc(Cl)cc1Cl)-c1ccsc1
Show InChI InChI=1S/C18H11Cl2NO3S/c19-12-2-3-13(15(20)8-12)17(22)21-16-4-1-10(7-14(16)18(23)24)11-5-6-25-9-11/h1-9H,(H,21,22)(H,23,24)/p-1
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2.80E+4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121412
PNG
(2-(2,4-Dichloro-benzoylamino)-5-methyl-benzoic aci...)
Show SMILES Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(c1)C(O)=O
Show InChI InChI=1S/C15H11Cl2NO3/c1-8-2-5-13(11(6-8)15(20)21)18-14(19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)(H,20,21)
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3.00E+4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121416
PNG
(CHEMBL325172 | Lithium; 3'-carboxy-4-(2,4-dichloro...)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(c1)C([O-])=O
Show InChI InChI=1S/C21H13Cl2NO5/c22-14-5-6-15(17(23)10-14)19(25)24-18-7-4-12(9-16(18)21(28)29)11-2-1-3-13(8-11)20(26)27/h1-10H,(H,24,25)(H,26,27)(H,28,29)/p-1
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6.70E+4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121418
PNG
(CHEMBL119078 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(ccc1NC(=O)c1ccc(Cl)cc1Cl)-c1cccc2cccnc12
Show InChI InChI=1S/C23H14Cl2N2O3/c24-15-7-8-17(19(25)12-15)22(28)27-20-9-6-14(11-18(20)23(29)30)16-5-1-3-13-4-2-10-26-21(13)16/h1-12H,(H,27,28)(H,29,30)/p-1
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>1.00E+5n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121420
PNG
(CHEMBL330938 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(Oc2ncccc2[N+]([O-])=O)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H11Cl2N3O6/c20-10-3-5-12(14(21)8-10)17(25)23-15-6-4-11(9-13(15)19(26)27)30-18-16(24(28)29)2-1-7-22-18/h1-9H,(H,23,25)(H,26,27)/p-1
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>1.00E+5n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121413
PNG
(CHEMBL118852 | Lithium; 4-(2,4-dichloro-benzoylami...)
Show SMILES CCOc1cccc(c1)-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(c1)C([O-])=O
Show InChI InChI=1S/C22H17Cl2NO4/c1-2-29-16-5-3-4-13(10-16)14-6-9-20(18(11-14)22(27)28)25-21(26)17-8-7-15(23)12-19(17)24/h3-12H,2H2,1H3,(H,25,26)(H,27,28)/p-1
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Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121421
PNG
(CHEMBL118546 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(Oc2ccc(cn2)[N+]([O-])=O)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H11Cl2N3O6/c20-10-1-4-13(15(21)7-10)18(25)23-16-5-3-12(8-14(16)19(26)27)30-17-6-2-11(9-22-17)24(28)29/h1-9H,(H,23,25)(H,26,27)/p-1
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Biovitrum AB

Curated by ChEMBL


Assay Description
Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121419
PNG
(CHEMBL119798 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(c2)C([O-])=O)cc1
Show InChI InChI=1S/C23H19Cl2NO5/c1-2-30-16-6-3-14(4-7-16)13-31-17-8-10-21(19(12-17)23(28)29)26-22(27)18-9-5-15(24)11-20(18)25/h3-12H,2,13H2,1H3,(H,26,27)(H,28,29)/p-1
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>1.00E+5n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121410
PNG
(CHEMBL420525 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(OCCc2ccccn2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H16Cl2N2O4/c22-13-4-6-16(18(23)11-13)20(26)25-19-7-5-15(12-17(19)21(27)28)29-10-8-14-3-1-2-9-24-14/h1-7,9,11-12H,8,10H2,(H,25,26)(H,27,28)/p-1
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Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50121423
PNG
(CHEMBL119278 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(OCCc2cccs2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H15Cl2NO4S/c21-12-3-5-15(17(22)10-12)19(24)23-18-6-4-13(11-16(18)20(25)26)27-8-7-14-2-1-9-28-14/h1-6,9-11H,7-8H2,(H,23,24)(H,25,26)/p-1
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>1.00E+5n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50121409
PNG
(CHEMBL118206 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)/p-1
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>1.00E+5n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307546
PNG
(CHEMBL598401 | Ethyl 4-[(3-Carbamoyl-1-methyl-4,5-...)
Show SMILES CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C25H34N8O4/c1-3-37-25(36)33-10-6-15(7-11-33)23(35)32-12-8-17(9-13-32)28-24-27-14-16-4-5-18-20(22(26)34)30-31(2)21(18)19(16)29-24/h14-15,17H,3-13H2,1-2H3,(H2,26,34)(H,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307543
PNG
(1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12
Show InChI InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307522
PNG
(8-(Cyclopentylamino)-1-methyl-4,5-dihydro-1H-pyraz...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12
Show InChI InChI=1S/C16H20N6O/c1-22-14-11(13(21-22)15(17)23)7-6-9-8-18-16(20-12(9)14)19-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H2,17,23)(H,18,19,20)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307535
PNG
(8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307506
PNG
(1-Methyl-8-{[1-(phenylcarbonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C23H25N7O2/c1-29-20-17(19(28-29)21(24)31)8-7-15-13-25-23(27-18(15)20)26-16-9-11-30(12-10-16)22(32)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H2,24,31)(H,25,26,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307520
PNG
(8-(Cyclohexylamino)-1-methyl-4,5-dihydro-1H-pyrazo...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCCCC4)nc3-c12
Show InChI InChI=1S/C17H22N6O/c1-23-15-12(14(22-23)16(18)24)8-7-10-9-19-17(21-13(10)15)20-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H2,18,24)(H,19,20,21)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307545
PNG
(1-Methyl-8-{[1-(phenylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(=O)(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C28H34N8O4S/c1-34-25-22(24(33-34)26(29)37)8-7-19-17-30-28(32-23(19)25)31-20-11-13-35(14-12-20)27(38)18-9-15-36(16-10-18)41(39,40)21-5-3-2-4-6-21/h2-6,17-18,20H,7-16H2,1H3,(H2,29,37)(H,30,31,32)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307509
PNG
(CHEMBL592272 | N-1-Dimethyl-8-{[1-(phenylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(=O)(=O)c3ccccc3)nc-21
Show InChI InChI=1S/C29H36N8O4S/c1-30-27(38)25-23-9-8-20-18-31-29(33-24(20)26(23)35(2)34-25)32-21-12-14-36(15-13-21)28(39)19-10-16-37(17-11-19)42(40,41)22-6-4-3-5-7-22/h3-7,18-19,21H,8-17H2,1-2H3,(H,30,38)(H,31,32,33)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307529
PNG
(8-(Cyclopentylamino)-1-(2,2,2-trifluoroethyl)-4,5-...)
Show SMILES NC(=O)c1nn(CC(F)(F)F)c-2c1CCc1cnc(NC3CCCC3)nc-21
Show InChI InChI=1S/C17H19F3N6O/c18-17(19,20)8-26-14-11(13(25-26)15(21)27)6-5-9-7-22-16(24-12(9)14)23-10-3-1-2-4-10/h7,10H,1-6,8H2,(H2,21,27)(H,22,23,24)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50378657
PNG
(CHEMBL1230607)
Show SMILES CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
Show InChI InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay


Bioorg Med Chem 18: 1844-53 (2010)


Article DOI: 10.1016/j.bmc.2010.01.042
BindingDB Entry DOI: 10.7270/Q21R6RG5
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307538
PNG
(8-(Cyclopentylamino)-1-(4-sulfamoylphenyl)-4,5-dih...)
Show SMILES NC(=O)c1nn(c-2c1CCc1cnc(NC3CCCC3)nc-21)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23N7O3S/c22-20(29)18-16-10-5-12-11-24-21(25-13-3-1-2-4-13)26-17(12)19(16)28(27-18)14-6-8-15(9-7-14)32(23,30)31/h6-9,11,13H,1-5,10H2,(H2,22,29)(H2,23,30,31)(H,24,25,26)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50307535
PNG
(8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50027427
PNG
(CHEMBL1744453)
Show SMILES CN1CCC(CC1)C(=O)N1Cc2c(NC(=O)c3ccsc3)n[nH]c2C1(C)C
Show InChI InChI=1S/C19H25N5O2S/c1-19(2)15-14(10-24(19)18(26)12-4-7-23(3)8-5-12)16(22-21-15)20-17(25)13-6-9-27-11-13/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,20,21,22,25)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay


Bioorg Med Chem 18: 1844-53 (2010)


Article DOI: 10.1016/j.bmc.2010.01.042
BindingDB Entry DOI: 10.7270/Q21R6RG5
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50307530
PNG
(8-(Cyclopentylamino)-1-(1-methylpiperidin-4-yl)-4,...)
Show SMILES CN1CCC(CC1)n1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12
Show InChI InChI=1S/C21H29N7O/c1-27-10-8-15(9-11-27)28-19-16(18(26-28)20(22)29)7-6-13-12-23-21(25-17(13)19)24-14-4-2-3-5-14/h12,14-15H,2-11H2,1H3,(H2,22,29)(H,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50307506
PNG
(1-Methyl-8-{[1-(phenylcarbonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C23H25N7O2/c1-29-20-17(19(28-29)21(24)31)8-7-15-13-25-23(27-18(15)20)26-16-9-11-30(12-10-16)22(32)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H2,24,31)(H,25,26,27)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25


J Med Chem 53: 2171-87 (2010)


Article DOI: 10.1021/jm901710h
BindingDB Entry DOI: 10.7270/Q2N879W9
More data for this
Ligand-Target Pair
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