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Compile Data Set for Download or QSAR

Found 720 hits with Last Name = 'shafer' and Initial = 'cm'   
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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265774
PNG
(4-Amino-3-benzimidazol-2-yl-5-(1-methyl(3-piperidy...)
Show SMILES CN1CCCC(C1)Oc1cccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N)c12
Show InChI InChI=1S/C22H23N5O2/c1-27-11-5-6-13(12-27)29-17-10-4-9-16-18(17)20(23)19(22(28)26-16)21-24-14-7-2-3-8-15(14)25-21/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,24,25)(H3,23,26,28)
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n/an/a 0.100n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265746
PNG
(CHEMBL526507 | {4-Amino-3-[6-(4-methylpiperazinyl)...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2cc(ccc2[nH]c1=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H29N7O2/c1-35-11-13-36(14-12-35)20-8-10-23-24(16-20)33-27(32-23)25-26(30)21-15-19(7-9-22(21)34-29(25)38)28(37)31-17-18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3,(H,31,37)(H,32,33)(H3,30,34,38)
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n/an/a 0.100n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265574
PNG
(3-(1H-benzo[d]imidazol-2-yl)-4-(4-ethyl-1-methylpi...)
Show SMILES CCC1CCN(C)C(C1)Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
Show InChI InChI=1S/C24H27N5O/c1-3-15-12-13-29(2)20(14-15)28-22-16-8-4-5-9-17(16)27-24(30)21(22)23-25-18-10-6-7-11-19(18)26-23/h4-11,15,20H,3,12-14H2,1-2H3,(H,25,26)(H2,27,28,30)
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265773
PNG
(4-Amino-3-benzimidazol-2-yl-5-(4-methylpiperazinyl...)
Show SMILES CN1CCN(CC1)c1cccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N)c12
Show InChI InChI=1S/C21H22N6O/c1-26-9-11-27(12-10-26)16-8-4-7-15-17(16)19(22)18(21(28)25-15)20-23-13-5-2-3-6-14(13)24-20/h2-8H,9-12H2,1H3,(H,23,24)(H3,22,25,28)
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265678
PNG
(4-Amino-5-chloro-3-[6-(4-methylpiperazinyl)benzimi...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C21H21ClN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50026678
PNG
(CHEMBL3335374)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cccc(OC(F)(F)F)c4)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O3/c1-13(31)27-20-12-16(8-9-26-20)32-15-6-7-19-18(11-15)29-21(30(19)2)28-14-4-3-5-17(10-14)33-22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,26,27,31)
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


ACS Med Chem Lett 5: 989-92 (2014)


Article DOI: 10.1021/ml5002272
BindingDB Entry DOI: 10.7270/Q2RN39FP
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50026685
PNG
(CHEMBL3335373)
Show SMILES CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)c1
Show InChI InChI=1S/C24H25N5O2/c1-15(2)17-6-5-7-18(12-17)27-24-28-21-13-19(8-9-22(21)29(24)4)31-20-10-11-25-23(14-20)26-16(3)30/h5-15H,1-4H3,(H,27,28)(H,25,26,30)
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n/an/a<0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


ACS Med Chem Lett 5: 989-92 (2014)


Article DOI: 10.1021/ml5002272
BindingDB Entry DOI: 10.7270/Q2RN39FP
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50026695
PNG
(CHEMBL3335372)
Show SMILES CCc1cccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)c1
Show InChI InChI=1S/C23H23N5O2/c1-4-16-6-5-7-17(12-16)26-23-27-20-13-18(8-9-21(20)28(23)3)30-19-10-11-24-22(14-19)25-15(2)29/h5-14H,4H2,1-3H3,(H,26,27)(H,24,25,29)
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n/an/a<0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


ACS Med Chem Lett 5: 989-92 (2014)


Article DOI: 10.1021/ml5002272
BindingDB Entry DOI: 10.7270/Q2RN39FP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265750
PNG
(4-Amino-7-fluoro-3-[6-(4-methylpiperazinyl)benzimi...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2ccc(F)cc2[nH]c1=O
Show InChI InChI=1S/C21H21FN6O/c1-27-6-8-28(9-7-27)13-3-5-15-17(11-13)25-20(24-15)18-19(23)14-4-2-12(22)10-16(14)26-21(18)29/h2-5,10-11H,6-9H2,1H3,(H,24,25)(H3,23,26,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
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 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)


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50243389
PNG
(CHEMBL3185148)
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 8482-8514 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00922
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265745
PNG
(4-Amino-6-(benzylamino)-3-(6-(4-methylpiperazin-1-...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2cc(NCc3ccccc3)ccc2[nH]c1=O
Show InChI InChI=1S/C28H29N7O/c1-34-11-13-35(14-12-34)20-8-10-23-24(16-20)32-27(31-23)25-26(29)21-15-19(7-9-22(21)33-28(25)36)30-17-18-5-3-2-4-6-18/h2-10,15-16,30H,11-14,17H2,1H3,(H,31,32)(H3,29,33,36)
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313013
PNG
(CHEMBL1080901 | CT-98024 | N2-(2-(4-(2,4-dichlorop...)
Show SMILES Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(n2)-c2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 8482-8514 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00922
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265679
PNG
(4-Amino-5-methyl-3-[6-(4-methylpiperazinyl)benzimi...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(C)cccc2[nH]c1=O
Show InChI InChI=1S/C22H24N6O/c1-13-4-3-5-16-18(13)20(23)19(22(29)26-16)21-24-15-7-6-14(12-17(15)25-21)28-10-8-27(2)9-11-28/h3-7,12H,8-11H2,1-2H3,(H,24,25)(H3,23,26,29)
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n/an/a 0.700n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265613
PNG
(3-(1H-benzo[d]imidazol-2-yl)-4-(piperidin-4-ylmeth...)
Show SMILES O=c1[nH]c2ccccc2c(NCC2CCNCC2)c1-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C22H23N5O/c28-22-19(21-25-17-7-3-4-8-18(17)26-21)20(15-5-1-2-6-16(15)27-22)24-13-14-9-11-23-12-10-14/h1-8,14,23H,9-13H2,(H,25,26)(H2,24,27,28)
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n/an/a 0.900n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265641
PNG
(4-Amino-3-{6-[(4-methylpiperazinyl)carbonyl]benzim...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2nc([nH]c2c1)-c1c(N)c2ccccc2[nH]c1=O
Show InChI InChI=1S/C22H22N6O2/c1-27-8-10-28(11-9-27)22(30)13-6-7-16-17(12-13)25-20(24-16)18-19(23)14-4-2-3-5-15(14)26-21(18)29/h2-7,12H,8-11H2,1H3,(H,24,25)(H3,23,26,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50344525
PNG
(4-(2-(3-tert-butylphenylamino)benzo[d]thiazol-5-yl...)
Show SMILES CC(C)(C)c1cccc(Nc2nc3cc(Oc4ccnc(c4)C(N)=O)ccc3s2)c1
Show InChI InChI=1S/C23H22N4O2S/c1-23(2,3)14-5-4-6-15(11-14)26-22-27-18-12-16(7-8-20(18)30-22)29-17-9-10-25-19(13-17)21(24)28/h4-13H,1-3H3,(H2,24,28)(H,26,27)
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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 c-Raf assessed as phosphorylation of MEK1/2 by ELISA


Bioorg Med Chem Lett 21: 3286-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.023
BindingDB Entry DOI: 10.7270/Q2R78FH0
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50026677
PNG
(CHEMBL3335377)
Show SMILES CCc1ccc(Nc2nc3cc(Oc4ccnc(NC(C)=O)c4)ccc3n2C)cc1
Show InChI InChI=1S/C23H23N5O2/c1-4-16-5-7-17(8-6-16)26-23-27-20-13-18(9-10-21(20)28(23)3)30-19-11-12-24-22(14-19)25-15(2)29/h5-14H,4H2,1-3H3,(H,26,27)(H,24,25,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


ACS Med Chem Lett 5: 989-92 (2014)


Article DOI: 10.1021/ml5002272
BindingDB Entry DOI: 10.7270/Q2RN39FP
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50344540
PNG
(4-(2-(4-isopropylphenylamino)benzo[d]oxazol-5-ylox...)
Show SMILES CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(cc4)C(C)C)nc3c2)ccn1
Show InChI InChI=1S/C23H22N4O3/c1-14(2)15-4-6-16(7-5-15)26-23-27-19-12-17(8-9-21(19)30-23)29-18-10-11-25-20(13-18)22(28)24-3/h4-14H,1-3H3,(H,24,28)(H,26,27)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA


Bioorg Med Chem Lett 21: 3286-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.023
BindingDB Entry DOI: 10.7270/Q2R78FH0
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50344541
PNG
(4-(2-(4-ethylphenylamino)benzo[d]oxazol-5-yloxy)-N...)
Show SMILES CCc1ccc(Nc2nc3cc(Oc4ccnc(c4)C(=O)NC)ccc3o2)cc1
Show InChI InChI=1S/C22H20N4O3/c1-3-14-4-6-15(7-5-14)25-22-26-18-12-16(8-9-20(18)29-22)28-17-10-11-24-19(13-17)21(27)23-2/h4-13H,3H2,1-2H3,(H,23,27)(H,25,26)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA


Bioorg Med Chem Lett 21: 3286-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.023
BindingDB Entry DOI: 10.7270/Q2R78FH0
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50344548
PNG
(4-(2-(3-tert-butyl phenylamino)benzo[d]oxazol-5-yl...)
Show SMILES CNC(=O)c1cc(Oc2ccc3oc(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C24H24N4O3/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-13-17(8-9-21(19)31-23)30-18-10-11-26-20(14-18)22(29)25-4/h5-14H,1-4H3,(H,25,29)(H,27,28)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA


Bioorg Med Chem Lett 21: 3286-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.023
BindingDB Entry DOI: 10.7270/Q2R78FH0
More data for this
Ligand-Target Pair
Activator of S phase kinase DBF4/Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50380229
PNG
(CHEMBL2016996)
Show SMILES O=C1NCC2(CCCCC2)c2sc(cc12)-c1ncnc2nc[nH]c12
Show InChI InChI=1S/C17H17N5OS/c23-16-10-6-11(12-13-15(21-8-19-12)22-9-20-13)24-14(10)17(7-18-16)4-2-1-3-5-17/h6,8-9H,1-5,7H2,(H,18,23)(H,19,20,21,22)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CDC7/DBF4 using MCM-2 as substrate after 1 hr


ACS Med Chem Lett 2: 720-723 (2011)


Article DOI: 10.1021/ml200029w
BindingDB Entry DOI: 10.7270/Q2SQ91CR
More data for this
Ligand-Target Pair
Activator of S phase kinase DBF4/Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50380230
PNG
(CHEMBL2016862)
Show SMILES O=C1NCC2(CCCCC2)c2sc(cc12)-c1cn[nH]c1
Show InChI InChI=1S/C15H17N3OS/c19-14-11-6-12(10-7-17-18-8-10)20-13(11)15(9-16-14)4-2-1-3-5-15/h6-8H,1-5,9H2,(H,16,19)(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CDC7/DBF4 using MCM-2 as substrate after 1 hr


ACS Med Chem Lett 2: 720-723 (2011)


Article DOI: 10.1021/ml200029w
BindingDB Entry DOI: 10.7270/Q2SQ91CR
More data for this
Ligand-Target Pair
Activator of S phase kinase DBF4/Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50380236
PNG
(CHEMBL2016856)
Show SMILES O=C1CCC2(CCCCC2)c2sc(cc12)-c1cn[nH]c1
Show InChI InChI=1S/C16H18N2OS/c19-13-4-7-16(5-2-1-3-6-16)15-12(13)8-14(20-15)11-9-17-18-10-11/h8-10H,1-7H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CDC7/DBF4 using MCM-2 as substrate after 1 hr


ACS Med Chem Lett 2: 720-723 (2011)


Article DOI: 10.1021/ml200029w
BindingDB Entry DOI: 10.7270/Q2SQ91CR
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265676
PNG
(CHEMBL495962 | N-(2-(4-Amino-2-oxo-1,2-dihydroquin...)
Show SMILES CN(C)CC(=O)N(C)c1ccc2nc([nH]c2c1)-c1c(N)c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H22N6O2/c1-26(2)11-17(28)27(3)12-8-9-15-16(10-12)24-20(23-15)18-19(22)13-6-4-5-7-14(13)25-21(18)29/h4-10H,11H2,1-3H3,(H,23,24)(H3,22,25,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265738
PNG
(4-Amino-6-fluoro-3-[6-(4-methylpiperazinyl)benzimi...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2cc(F)ccc2[nH]c1=O
Show InChI InChI=1S/C21H21FN6O/c1-27-6-8-28(9-7-27)13-3-5-16-17(11-13)25-20(24-16)18-19(23)14-10-12(22)2-4-15(14)26-21(18)29/h2-5,10-11H,6-9H2,1H3,(H,24,25)(H3,23,26,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50265773
PNG
(4-Amino-3-benzimidazol-2-yl-5-(4-methylpiperazinyl...)
Show SMILES CN1CCN(CC1)c1cccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N)c12
Show InChI InChI=1S/C21H22N6O/c1-26-9-11-27(12-10-26)16-8-4-7-15-17(16)19(22)18(21(28)25-15)20-23-13-5-2-3-6-14(13)24-20/h2-8H,9-12H2,1H3,(H,23,24)(H3,22,25,28)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FGFR1


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50265774
PNG
(4-Amino-3-benzimidazol-2-yl-5-(1-methyl(3-piperidy...)
Show SMILES CN1CCCC(C1)Oc1cccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N)c12
Show InChI InChI=1S/C22H23N5O2/c1-27-11-5-6-13(12-27)29-17-10-4-9-16-18(17)20(23)19(22(28)26-16)21-24-14-7-2-3-8-15(14)25-21/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,24,25)(H3,23,26,28)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FGFR1


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50185178
PNG
(1-tert-butyl-3-(3-(5-(4-(piperidin-1-yl)piperidin-...)
Show SMILES CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCC(CC3)N3CCCCC3)c2c1
Show InChI InChI=1S/C29H38N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20H,4-6,11-16H2,1-3H3,(H,31,32)(H,34,35)(H2,30,33,38)
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Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of FGFR1


Bioorg Med Chem Lett 16: 3595-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.069
BindingDB Entry DOI: 10.7270/Q2BZ65N7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50185178
PNG
(1-tert-butyl-3-(3-(5-(4-(piperidin-1-yl)piperidin-...)
Show SMILES CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCC(CC3)N3CCCCC3)c2c1
Show InChI InChI=1S/C29H38N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20H,4-6,11-16H2,1-3H3,(H,31,32)(H,34,35)(H2,30,33,38)
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Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1


Bioorg Med Chem Lett 16: 3595-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.069
BindingDB Entry DOI: 10.7270/Q2BZ65N7
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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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


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


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
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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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Histamine H1 receptor


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


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Mus musculus)
BDBM50181308
PNG
(4-amino-3-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]i...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2ccncc2[nH]c1=O
Show InChI InChI=1S/C20H21N7O/c1-26-6-8-27(9-7-26)12-2-3-14-15(10-12)24-19(23-14)17-18(21)13-4-5-22-11-16(13)25-20(17)28/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H3,21,25,28)
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Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2


Bioorg Med Chem Lett 16: 2247-51 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.020
BindingDB Entry DOI: 10.7270/Q2NZ8777
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...


J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM26023
PNG
(4-({2-[(4-bromophenyl)(methyl)amino]-1H-1,3-benzod...)
Show SMILES CNC(=O)c1cc(Oc2ccc3n(C)c(Nc4ccc(Br)cc4)nc3c2)ccn1
Show InChI InChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(9-10-24-18)29-15-7-8-19-17(11-15)26-21(27(19)2)25-14-5-3-13(22)4-6-14/h3-12H,1-2H3,(H,23,28)(H,25,26)
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Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...


J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM26034
PNG
(4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzo...)
Show SMILES Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(c3)C(N)=O)ccc12
Show InChI InChI=1S/C20H16BrN5O2/c1-26-18-7-6-14(28-15-8-9-23-17(11-15)19(22)27)10-16(18)25-20(26)24-13-4-2-12(21)3-5-13/h2-11H,1H3,(H2,22,27)(H,24,25)
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Novartis



Assay Description
To measure compound inhibitor effects on the ability of Raf enzymes to phosphorylate the Mek substrate, a capture ELISA utilizing streptavidin-coated...


J Med Chem 51: 7049-52 (2008)


Article DOI: 10.1021/jm801050k
BindingDB Entry DOI: 10.7270/Q2B56H1C
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50026683
PNG
(CHEMBL3335379)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1
Show InChI InChI=1S/C22H18F3N5O3/c1-13(31)27-20-12-17(9-10-26-20)32-16-7-8-19-18(11-16)29-21(30(19)2)28-14-3-5-15(6-4-14)33-22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,26,27,31)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


ACS Med Chem Lett 5: 989-92 (2014)


Article DOI: 10.1021/ml5002272
BindingDB Entry DOI: 10.7270/Q2RN39FP
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50026692
PNG
(CHEMBL3335381)
Show SMILES CC(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cc(ccc4F)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C22H17F4N5O2/c1-12(32)28-20-11-15(7-8-27-20)33-14-4-6-19-18(10-14)30-21(31(19)2)29-17-9-13(22(24,25)26)3-5-16(17)23/h3-11H,1-2H3,(H,29,30)(H,27,28,32)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


ACS Med Chem Lett 5: 989-92 (2014)


Article DOI: 10.1021/ml5002272
BindingDB Entry DOI: 10.7270/Q2RN39FP
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50344532
PNG
(4-(2-(3-tert-butylphenylamino)benzo[d]thiazol-5-yl...)
Show SMILES CNC(=O)c1cc(Oc2ccc3sc(Nc4cccc(c4)C(C)(C)C)nc3c2)ccn1
Show InChI InChI=1S/C24H24N4O2S/c1-24(2,3)15-6-5-7-16(12-15)27-23-28-19-13-17(8-9-21(19)31-23)30-18-10-11-26-20(14-18)22(29)25-4/h5-14H,1-4H3,(H,25,29)(H,27,28)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA


Bioorg Med Chem Lett 21: 3286-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.023
BindingDB Entry DOI: 10.7270/Q2R78FH0
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50344530
PNG
(4-(2-(4-bromophenylamino)benzo[d]thiazol-5-yloxy)-...)
Show SMILES CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
Show InChI InChI=1S/C20H15BrN4O2S/c1-22-19(26)17-11-15(8-9-23-17)27-14-6-7-18-16(10-14)25-20(28-18)24-13-4-2-12(21)3-5-13/h2-11H,1H3,(H,22,26)(H,24,25)
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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 c-Raf assessed as phosphorylation of MEK1/2 by ELISA


Bioorg Med Chem Lett 21: 3286-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.023
BindingDB Entry DOI: 10.7270/Q2R78FH0
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50026680
PNG
(CHEMBL3335385)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1cc(Oc2ccc3n(C)c(Nc4cc(ccc4F)C(F)(F)F)nc3c2)ccn1
Show InChI InChI=1S/C29H30F4N6O2/c1-17(2)39-12-9-18(10-13-39)27(40)37-26-16-21(8-11-34-26)41-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-8,11,14-18H,9-10,12-13H2,1-3H3,(H,35,36)(H,34,37,40)
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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 BRAF V600E mutant (unknown origin)


ACS Med Chem Lett 5: 989-92 (2014)


Article DOI: 10.1021/ml5002272
BindingDB Entry DOI: 10.7270/Q2RN39FP
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50344539
PNG
(4-(2-(4-butylphenylamino)benzo[d]oxazol-5-yloxy)-N...)
Show SMILES CCCCc1ccc(Nc2nc3cc(Oc4ccnc(c4)C(=O)NC)ccc3o2)cc1
Show InChI InChI=1S/C24H24N4O3/c1-3-4-5-16-6-8-17(9-7-16)27-24-28-20-14-18(10-11-22(20)31-24)30-19-12-13-26-21(15-19)23(29)25-2/h6-15H,3-5H2,1-2H3,(H,25,29)(H,27,28)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA


Bioorg Med Chem Lett 21: 3286-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.023
BindingDB Entry DOI: 10.7270/Q2R78FH0
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50181320
PNG
(4-Amino-3-[6-(4-methylpiperazinyl)benzimidazol-2-y...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H22N6O/c1-26-8-10-27(11-9-26)13-6-7-16-17(12-13)24-20(23-16)18-19(22)14-4-2-3-5-15(14)25-21(18)28/h2-7,12H,8-11H2,1H3,(H,23,24)(H3,22,25,28)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265675
PNG
(4-Amino-3-(6-((4-methylpiperazin-1-yl)methyl)-1H-b...)
Show SMILES CN1CCN(Cc2ccc3nc([nH]c3c2)-c2c(N)c3ccccc3[nH]c2=O)CC1
Show InChI InChI=1S/C22H24N6O/c1-27-8-10-28(11-9-27)13-14-6-7-17-18(12-14)25-21(24-17)19-20(23)15-4-2-3-5-16(15)26-22(19)29/h2-7,12H,8-11,13H2,1H3,(H,24,25)(H3,23,26,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50265737
PNG
(4-Amino-5-(methylamino)-3-(6-(4-methylpiperazin-1-...)
Show SMILES CNc1cccc2[nH]c(=O)c(-c3nc4ccc(cc4[nH]3)N3CCN(C)CC3)c(N)c12
Show InChI InChI=1S/C22H25N7O/c1-24-15-4-3-5-16-18(15)20(23)19(22(30)27-16)21-25-14-7-6-13(12-17(14)26-21)29-10-8-28(2)9-11-29/h3-7,12,24H,8-11H2,1-2H3,(H,25,26)(H3,23,27,30)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDGFRbeta


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50265678
PNG
(4-Amino-5-chloro-3-[6-(4-methylpiperazinyl)benzimi...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C21H21ClN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FGFR1


J Med Chem 52: 278-92 (2009)


Article DOI: 10.1021/jm800790t
BindingDB Entry DOI: 10.7270/Q2TD9X7X
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Mus musculus)
BDBM50181319
PNG
(4-amino-3-(6-morpholino-1H-benzo[d]imidazol-2-yl)-...)
Show SMILES Nc1c(-c2nc3ccc(cc3[nH]2)N2CCOCC2)c(=O)[nH]c2cnccc12
Show InChI InChI=1S/C19H18N6O2/c20-17-12-3-4-21-10-15(12)24-19(26)16(17)18-22-13-2-1-11(9-14(13)23-18)25-5-7-27-8-6-25/h1-4,9-10H,5-8H2,(H,22,23)(H3,20,24,26)
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Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against VEGFR2


Bioorg Med Chem Lett 16: 2247-51 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.020
BindingDB Entry DOI: 10.7270/Q2NZ8777
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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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)


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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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)


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


(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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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity towards acetylcholine esterase (AChE)


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


BindingDB Entry DOI: 10.7270/Q28W3G4S
More data for this
Ligand-Target Pair
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