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PubMed code 26396681

Compile data set for download or QSAR
Found 58 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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity towards Kappa opioid receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Reduced farnesylation of H-ras transformed NIH3T3 cells


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity towards Kappa opioid receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Reduced farnesylation of H-ras transformed NIH3T3 cells


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of kappa opioid receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition against rat hydroxytryptamine 3 receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SRC


(Homo sapiens (Human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50131827
PNG
(CHEMBL3632721)
Show SMILES Cn1c(Nc2cc(ccc2F)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H24F4N6O/c1-26(2,3)15-5-7-18(28)19(11-15)34-25-35-20-12-16(6-8-22(20)37(25)4)38-17-9-10-32-21(13-17)24-33-14-23(36-24)27(29,30)31/h5-14H,1-4H3,(H,33,36)(H,34,35)
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n/an/a 42n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50026679
PNG
(CHEMBL3335371)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-16(31)27-23-15-20(11-12-26-23)32-19-9-10-22-21(14-19)29-24(30(22)5)28-18-8-6-7-17(13-18)25(2,3)4/h6-15H,1-5H3,(H,28,29)(H,26,27,31)
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n/an/a 44n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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n/an/a 45n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Reduced farnesylation of H-ras transformed NIH3T3 cells


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 55n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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n/an/a 65n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity towards Kappa opioid receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 90n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 120n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50131830
PNG
(CHEMBL3632720)
Show SMILES Cn1c(Nc2ccc(cc2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-5-7-17(8-6-16)33-25-34-20-13-18(9-10-22(20)36(25)4)37-19-11-12-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 130n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 140n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SRC


(Homo sapiens (human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 200n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity towards Kappa opioid receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50131825
PNG
(CHEMBL3632723)
Show SMILES Cn1c(Nc2cc(ccc2F)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H15F7N6O/c1-37-19-5-3-13(38-14-6-7-32-18(10-14)21-33-11-20(36-21)24(29,30)31)9-17(19)35-22(37)34-16-8-12(23(26,27)28)2-4-15(16)25/h2-11H,1H3,(H,33,36)(H,34,35)
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n/an/a 210n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 220n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM26028
PNG
(4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-b...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C25H27N5O2/c1-25(2,3)16-7-6-8-17(13-16)28-24-29-20-14-18(9-10-22(20)30(24)5)32-19-11-12-27-21(15-19)23(31)26-4/h6-15H,1-5H3,(H,26,31)(H,28,29)
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n/an/a 280n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 310n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 390n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50131831
PNG
(CHEMBL3632718)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)-c3ccccc3)ccc12
Show InChI InChI=1S/C32H30N6O/c1-32(2,3)22-11-8-12-23(17-22)35-31-37-26-18-24(13-14-29(26)38(31)4)39-25-15-16-33-27(19-25)30-34-20-28(36-30)21-9-6-5-7-10-21/h5-20H,1-4H3,(H,34,36)(H,35,37)
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n/an/a 480n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50131824
PNG
(CHEMBL3632724)
Show SMILES Cc1cnc([nH]1)-c1cc(Oc2ccc3n(C)c(Nc4cc(ccc4F)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C24H18F4N6O/c1-13-12-30-22(31-13)20-11-16(7-8-29-20)35-15-4-6-21-19(10-15)33-23(34(21)2)32-18-9-14(24(26,27)28)3-5-17(18)25/h3-12H,1-2H3,(H,30,31)(H,32,33)
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n/an/a 620n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50131826
PNG
(CHEMBL3632722)
Show SMILES Cn1c(Nc2cccc(c2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-6-5-15(10-17(19)34-22(36)33-14-4-2-3-13(9-14)23(25,26)27)37-16-7-8-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a 780n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50127687
PNG
(CHEMBL3632717)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc[nH]3)ccc12
Show InChI InChI=1S/C16H15FN4O/c1-2-22-11-21-19-15(12-3-5-14(17)6-4-12)16(20-21)13-7-9-18-10-8-13/h3-10H,2,11H2,1H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity towards Coagulation factor X was determined using chromogenic substrate, MeO-COD-CHG-Gly-Arg-pNA


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50131827
PNG
(CHEMBL3632721)
Show SMILES Cn1c(Nc2cc(ccc2F)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H24F4N6O/c1-26(2,3)15-5-7-18(28)19(11-15)34-25-35-20-12-16(6-8-22(20)37(25)4)38-17-9-10-32-21(13-17)24-33-14-23(36-24)27(29,30)31/h5-14H,1-4H3,(H,33,36)(H,34,35)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50131824
PNG
(CHEMBL3632724)
Show SMILES Cc1cnc([nH]1)-c1cc(Oc2ccc3n(C)c(Nc4cc(ccc4F)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C24H18F4N6O/c1-13-12-30-22(31-13)20-11-16(7-8-29-20)35-15-4-6-21-19(10-15)33-23(34(21)2)32-18-9-14(24(26,27)28)3-5-17(18)25/h3-12H,1-2H3,(H,30,31)(H,32,33)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a>6.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a>6.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50131831
PNG
(CHEMBL3632718)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)-c3ccccc3)ccc12
Show InChI InChI=1S/C32H30N6O/c1-32(2,3)22-11-8-12-23(17-22)35-31-37-26-18-24(13-14-29(26)38(31)4)39-25-15-16-33-27(19-25)30-34-20-28(36-30)21-9-6-5-7-10-21/h5-20H,1-4H3,(H,34,36)(H,35,37)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Reduced farnesylation of H-ras transformed NIH3T3 cells


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50131822
PNG
(CHEMBL3632719)
Show SMILES Cn1c(Nc2cccc(c2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-6-5-7-17(12-16)33-25-34-20-13-18(8-9-22(20)36(25)4)37-19-10-11-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50131825
PNG
(CHEMBL3632723)
Show SMILES Cn1c(Nc2cc(ccc2F)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H15F7N6O/c1-37-19-5-3-13(38-14-6-7-32-18(10-14)21-33-11-20(36-21)24(29,30)31)9-17(19)35-22(37)34-16-8-12(23(26,27)28)2-4-15(16)25/h2-11H,1H3,(H,33,36)(H,34,35)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50131830
PNG
(CHEMBL3632720)
Show SMILES Cn1c(Nc2ccc(cc2)C(C)(C)C)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C27H25F3N6O/c1-26(2,3)16-5-7-17(8-6-16)33-25-34-20-13-18(9-10-22(20)36(25)4)37-19-11-12-31-21(14-19)24-32-15-23(35-24)27(28,29)30/h5-15H,1-4H3,(H,32,35)(H,33,34)
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n/an/a 3.40E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50131826
PNG
(CHEMBL3632722)
Show SMILES Cn1c(Nc2cccc(c2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-6-5-15(10-17(19)34-22(36)33-14-4-2-3-13(9-14)23(25,26)27)37-16-7-8-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


ACS Med Chem Lett 6: 961-5 (2015)


Article DOI: 10.1021/ml500526p
BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%