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Compile Data Set for Download or QSAR

Found 418 hits with Last Name = 'aertgeerts' and Initial = 'k'   
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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 0.700n/an/an/an/a7.5n/a



Takeda



Assay Description
The EGFR, HER2 and HER4 kinase assay were performed using radiolabeled [gamma-32P] ATP from GE Healthcare.


J Biol Chem 286: 18756-65 (2011)


Article DOI: 10.1074/jbc.M110.206193
BindingDB Entry DOI: 10.7270/Q27W69TH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Re


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50333175
PNG
(CHEMBL1644848 | Methyl 1-{[5-(aminomethyl)-2-methy...)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1
Show InChI InChI=1S/C26H35N3O3/c1-16(2)13-22-21(15-27)25(19-10-8-17(3)9-11-19)20(18(4)28-22)14-24(30)29-12-6-7-23(29)26(31)32-5/h8-11,16,23H,6-7,12-15,27H2,1-5H3/t23-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry


Bioorg Med Chem 19: 172-85 (2011)


Article DOI: 10.1016/j.bmc.2010.11.038
BindingDB Entry DOI: 10.7270/Q2TB174K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50333177
PNG
(1-{[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-...)
Show SMILES CC(C)Cc1nc(C)c(CC(=O)N2CCC[C@H]2C(N)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C25H34N4O2/c1-15(2)12-21-20(14-26)24(18-9-7-16(3)8-10-18)19(17(4)28-21)13-23(30)29-11-5-6-22(29)25(27)31/h7-10,15,22H,5-6,11-14,26H2,1-4H3,(H2,27,31)/t22-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry


Bioorg Med Chem 19: 172-85 (2011)


Article DOI: 10.1016/j.bmc.2010.11.038
BindingDB Entry DOI: 10.7270/Q2TB174K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50336806
PNG
(1-(3-(aminomethyl)-2-isobutyl-4-p-tolylquinolin-6-...)
Show SMILES CC(C)Cc1nc2ccc(cc2c(-c2ccc(C)cc2)c1CN)N1CC(=O)NCC1=O
Show InChI InChI=1S/C25H28N4O2/c1-15(2)10-22-20(12-26)25(17-6-4-16(3)5-7-17)19-11-18(8-9-21(19)28-22)29-14-23(30)27-13-24(29)31/h4-9,11,15H,10,12-14,26H2,1-3H3,(H,27,30)
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human Caco2 cells after 60 mins


J Med Chem 54: 831-50 (2012)


Article DOI: 10.1021/jm101236h
BindingDB Entry DOI: 10.7270/Q2QR4Z4M
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50401285
PNG
(CHEMBL2204532)
Show SMILES CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Show InChI InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days


Bioorg Med Chem 20: 5600-15 (2012)


Article DOI: 10.1016/j.bmc.2012.07.032
BindingDB Entry DOI: 10.7270/Q2765GH8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl1


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50336806
PNG
(1-(3-(aminomethyl)-2-isobutyl-4-p-tolylquinolin-6-...)
Show SMILES CC(C)Cc1nc2ccc(cc2c(-c2ccc(C)cc2)c1CN)N1CC(=O)NCC1=O
Show InChI InChI=1S/C25H28N4O2/c1-15(2)10-22-20(12-26)25(17-6-4-16(3)5-7-17)19-11-18(8-9-21(19)28-22)29-14-23(30)27-13-24(29)31/h4-9,11,15H,10,12-14,26H2,1-3H3,(H,27,30)
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n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis


Bioorg Med Chem 19: 4482-98 (2011)


Article DOI: 10.1016/j.bmc.2011.06.032
BindingDB Entry DOI: 10.7270/Q2P26ZGN
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Re


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50317108
PNG
(2-(1-{(2S)-3-[(6-Chloronaphthalen-2-yl)sulfonyl]-2...)
Show SMILES O[C@H](CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N1CCC(CC1)N1Cc2cccn2C1=O
Show InChI InChI=1S/C24H24ClN3O5S/c25-18-5-3-17-13-21(6-4-16(17)12-18)34(32,33)15-22(29)23(30)26-10-7-19(8-11-26)28-14-20-2-1-9-27(20)24(28)31/h1-6,9,12-13,19,22,29H,7-8,10-11,14-15H2/t22-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay


J Med Chem 53: 3517-31 (2010)


Article DOI: 10.1021/jm901699j
BindingDB Entry DOI: 10.7270/Q2PR7W52
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50333167
PNG
(3-({[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6...)
Show SMILES CC(C)Cc1nc(C)c(CC(=O)Nc2cccc(c2)C(C)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C28H33N3O2/c1-17(2)13-26-25(16-29)28(21-11-9-18(3)10-12-21)24(19(4)30-26)15-27(33)31-23-8-6-7-22(14-23)20(5)32/h6-12,14,17H,13,15-16,29H2,1-5H3,(H,31,33)
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry


Bioorg Med Chem 19: 172-85 (2011)


Article DOI: 10.1016/j.bmc.2010.11.038
BindingDB Entry DOI: 10.7270/Q2TB174K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50349380
PNG
(CHEMBL1808468)
Show SMILES CC(C)Cc1nc2ccc(\C=C\C(N)=O)cc2c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C24H27N3O/c1-15(2)12-22-20(14-25)24(18-8-4-16(3)5-9-18)19-13-17(7-11-23(26)28)6-10-21(19)27-22/h4-11,13,15H,12,14,25H2,1-3H3,(H2,26,28)/b11-7+
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis


Bioorg Med Chem 19: 4482-98 (2011)


Article DOI: 10.1016/j.bmc.2011.06.032
BindingDB Entry DOI: 10.7270/Q2P26ZGN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50358454
PNG
(CHEMBL1923009)
Show SMILES OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c12
Show InChI InChI=1S/C22H20Cl2N4O3/c23-15-2-1-3-17(12-15)31-20-5-4-16(13-18(20)24)27-22-21-19(25-14-26-22)6-7-28(21)8-10-30-11-9-29/h1-7,12-14,29H,8-11H2,(H,25,26,27)
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 6...


J Med Chem 54: 8030-50 (2011)


Article DOI: 10.1021/jm2008634
BindingDB Entry DOI: 10.7270/Q23R0T93
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50304619
PNG
((S)-2-(1-(3-(6-chloronaphthalen-2-ylsulfonyl)-2-hy...)
Show SMILES Cc1ncc2CN(C3CCN(CC3)C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C(=O)n12
Show InChI InChI=1S/C24H25ClN4O5S/c1-15-26-12-20-13-28(24(32)29(15)20)19-6-8-27(9-7-19)23(31)22(30)14-35(33,34)21-5-3-16-10-18(25)4-2-17(16)11-21/h2-5,10-12,19,22,30H,6-9,13-14H2,1H3/t22-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay


J Med Chem 53: 3517-31 (2010)


Article DOI: 10.1021/jm901699j
BindingDB Entry DOI: 10.7270/Q2PR7W52
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50349384
PNG
(CHEMBL1808473)
Show SMILES CC(C)Cc1nc2ccc(cc2c(-c2ccc(C)cc2)c1CN)N1CCNC(=O)C1
Show InChI InChI=1S/C25H30N4O/c1-16(2)12-23-21(14-26)25(18-6-4-17(3)5-7-18)20-13-19(8-9-22(20)28-23)29-11-10-27-24(30)15-29/h4-9,13,16H,10-12,14-15,26H2,1-3H3,(H,27,30)
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n/an/a 2.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis


Bioorg Med Chem 19: 4482-98 (2011)


Article DOI: 10.1016/j.bmc.2011.06.032
BindingDB Entry DOI: 10.7270/Q2P26ZGN
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50317098
PNG
(1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2...)
Show SMILES O[C@H](CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N1CCC(CC1)N1CCCNC1=O
Show InChI InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S2222 as substrate after 10 mins by chromogenic assay


J Med Chem 53: 3517-31 (2010)


Article DOI: 10.1021/jm901699j
BindingDB Entry DOI: 10.7270/Q2PR7W52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-RAF


(Homo sapiens (human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50317107
PNG
(2-(1-{(2S)-3-[(6-Chloronaphthalen-2-yl)sulfonyl]-2...)
Show SMILES O[C@H](CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N1CCC(CC1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C26H25ClN2O5S/c27-20-7-5-18-14-22(8-6-17(18)13-20)35(33,34)16-24(30)26(32)28-11-9-21(10-12-28)29-15-19-3-1-2-4-23(19)25(29)31/h1-8,13-14,21,24,30H,9-12,15-16H2/t24-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay


J Med Chem 53: 3517-31 (2010)


Article DOI: 10.1021/jm901699j
BindingDB Entry DOI: 10.7270/Q2PR7W52
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50336818
PNG
(5-(Aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-...)
Show SMILES Cc1ccc(cc1)-c1c(CN)c(CC(C)(C)C)nc(Cc2ccccc2)c1C(O)=O
Show InChI InChI=1S/C26H30N2O2/c1-17-10-12-19(13-11-17)23-20(16-27)22(15-26(2,3)4)28-21(24(23)25(29)30)14-18-8-6-5-7-9-18/h5-13H,14-16,27H2,1-4H3,(H,29,30)
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n/an/a 2.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human Caco2 cells after 60 mins


J Med Chem 54: 831-50 (2012)


Article DOI: 10.1021/jm101236h
BindingDB Entry DOI: 10.7270/Q2QR4Z4M
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DDR2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50349385
PNG
(CHEMBL1808474)
Show SMILES CC(C)Cc1nc2ccc(cc2c(-c2ccc(C)cc2)c1CN)N1CCNC(=O)C1=O
Show InChI InChI=1S/C25H28N4O2/c1-15(2)12-22-20(14-26)23(17-6-4-16(3)5-7-17)19-13-18(8-9-21(19)28-22)29-11-10-27-24(30)25(29)31/h4-9,13,15H,10-12,14,26H2,1-3H3,(H,27,30)
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n/an/a 2.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis


Bioorg Med Chem 19: 4482-98 (2011)


Article DOI: 10.1016/j.bmc.2011.06.032
BindingDB Entry DOI: 10.7270/Q2P26ZGN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50358467
PNG
(CHEMBL1923022)
Show SMILES OCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
Show InChI InChI=1S/C24H21ClF3N5O3/c25-18-13-16(4-5-20(18)36-17-3-1-2-15(12-17)24(26,27)28)32-23-22-19(30-14-31-23)6-9-33(22)10-8-29-21(35)7-11-34/h1-6,9,12-14,34H,7-8,10-11H2,(H,29,35)(H,30,31,32)
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n/an/a 2.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 6...


J Med Chem 54: 8030-50 (2011)


Article DOI: 10.1021/jm2008634
BindingDB Entry DOI: 10.7270/Q23R0T93
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50333171
PNG
(2-[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(...)
Show SMILES CC(C)Cc1nc(C)c(CC(=O)Nc2cccc(c2)S(C)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C27H33N3O2S/c1-17(2)13-25-24(16-28)27(20-11-9-18(3)10-12-20)23(19(4)29-25)15-26(31)30-21-7-6-8-22(14-21)33(5)32/h6-12,14,17H,13,15-16,28H2,1-5H3,(H,30,31)
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n/an/a 2.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry


Bioorg Med Chem 19: 172-85 (2011)


Article DOI: 10.1016/j.bmc.2010.11.038
BindingDB Entry DOI: 10.7270/Q2TB174K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50333176
PNG
(1-{[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-...)
Show SMILES CC(C)Cc1nc(C)c(CC(=O)N2CCC[C@H]2C(O)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C25H33N3O3/c1-15(2)12-21-20(14-26)24(18-9-7-16(3)8-10-18)19(17(4)27-21)13-23(29)28-11-5-6-22(28)25(30)31/h7-10,15,22H,5-6,11-14,26H2,1-4H3,(H,30,31)/t22-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry


Bioorg Med Chem 19: 172-85 (2011)


Article DOI: 10.1016/j.bmc.2010.11.038
BindingDB Entry DOI: 10.7270/Q2TB174K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 3n/an/an/an/a7.5n/a



Takeda



Assay Description
The EGFR, HER2 and HER4 kinase assay were performed using radiolabeled [gamma-32P] ATP from GE Healthcare.


J Biol Chem 286: 18756-65 (2011)


Article DOI: 10.1074/jbc.M110.206193
BindingDB Entry DOI: 10.7270/Q27W69TH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50335797
PNG
(2-[2-(3-(R)-Aminopyrimidin-1-yl)-5-bromo-6-oxo-6H-...)
Show SMILES N[C@@H]1CCCN(C1)c1ncc(Br)c(=O)n1Cc1sccc1C#N
Show InChI InChI=1S/C15H16BrN5OS/c16-12-7-19-15(20-4-1-2-11(18)8-20)21(14(12)22)9-13-10(6-17)3-5-23-13/h3,5,7,11H,1-2,4,8-9,18H2/t11-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


J Med Chem 54: 510-24 (2011)


Article DOI: 10.1021/jm101016w
BindingDB Entry DOI: 10.7270/Q24X5828
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (human))
BDBM50339615
PNG
((2S)-7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-y...)
Show SMILES CN(C)Cc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C30H31F3N4O3/c1-37(2)17-18-11-23(30(31,32)33)15-24(12-18)35-29(39)21-6-3-19-7-8-25(14-22(19)13-21)40-26-9-10-34-27(16-26)36-28(38)20-4-5-20/h7-12,14-16,20-21H,3-6,13,17H2,1-2H3,(H,35,39)(H,34,36,38)/t21-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50358448
PNG
(CHEMBL1923003)
Show SMILES Cn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c12
Show InChI InChI=1S/C19H14Cl2N4O/c1-25-8-7-16-18(25)19(23-11-22-16)24-13-5-6-17(15(21)10-13)26-14-4-2-3-12(20)9-14/h2-11H,1H3,(H,22,23,24)
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n/an/a 3.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 6...


J Med Chem 54: 8030-50 (2011)


Article DOI: 10.1021/jm2008634
BindingDB Entry DOI: 10.7270/Q23R0T93
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50317098
PNG
(1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2...)
Show SMILES O[C@H](CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N1CCC(CC1)N1CCCNC1=O
Show InChI InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay


J Med Chem 53: 3517-31 (2010)


Article DOI: 10.1021/jm901699j
BindingDB Entry DOI: 10.7270/Q2PR7W52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50317096
PNG
(4-(1-{(2S)-3-[(6-Chloronaphthalen-2-yl)sulfonyl]-2...)
Show SMILES O[C@H](CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N1CCC(CC1)N1CCOCC1=O
Show InChI InChI=1S/C22H25ClN2O6S/c23-17-3-1-16-12-19(4-2-15(16)11-17)32(29,30)14-20(26)22(28)24-7-5-18(6-8-24)25-9-10-31-13-21(25)27/h1-4,11-12,18,20,26H,5-10,13-14H2/t20-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay


J Med Chem 53: 3517-31 (2010)


Article DOI: 10.1021/jm901699j
BindingDB Entry DOI: 10.7270/Q2PR7W52
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50333164
PNG
(CHEMBL1644837 | Methyl3-({[5-(aminomethyl)-2-methy...)
Show SMILES COC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1
Show InChI InChI=1S/C28H33N3O3/c1-17(2)13-25-24(16-29)27(20-11-9-18(3)10-12-20)23(19(4)30-25)15-26(32)31-22-8-6-7-21(14-22)28(33)34-5/h6-12,14,17H,13,15-16,29H2,1-5H3,(H,31,32)
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n/an/a 3.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry


Bioorg Med Chem 19: 172-85 (2011)


Article DOI: 10.1016/j.bmc.2010.11.038
BindingDB Entry DOI: 10.7270/Q2TB174K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50335792
PNG
(2-{6-[3(R)-Aminopiperidin-1-yl]-2,4-dioxo-3,4-dihy...)
Show SMILES N[C@@H]1CCCN(C1)c1cc(=O)[nH]c(=O)n1Cc1ccccc1C#N
Show InChI InChI=1S/C17H19N5O2/c18-9-12-4-1-2-5-13(12)10-22-16(8-15(23)20-17(22)24)21-7-3-6-14(19)11-21/h1-2,4-5,8,14H,3,6-7,10-11,19H2,(H,20,23,24)/t14-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


J Med Chem 54: 510-24 (2011)


Article DOI: 10.1021/jm101016w
BindingDB Entry DOI: 10.7270/Q24X5828
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50335768
PNG
(2-[2-(3-(R)-Aminopiperidin-1-yl)-5-methoxy-6-oxo-6...)
Show SMILES COc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
Show InChI InChI=1S/C18H21N5O2/c1-25-16-10-21-18(22-8-4-7-15(20)12-22)23(17(16)24)11-14-6-3-2-5-13(14)9-19/h2-3,5-6,10,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


J Med Chem 54: 510-24 (2011)


Article DOI: 10.1021/jm101016w
BindingDB Entry DOI: 10.7270/Q24X5828
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50335784
PNG
(2-[6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
Show InChI InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


J Med Chem 54: 510-24 (2011)


Article DOI: 10.1021/jm101016w
BindingDB Entry DOI: 10.7270/Q24X5828
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50358451
PNG
(CHEMBL1923006)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c12
Show InChI InChI=1S/C20H16Cl2N4O2/c21-13-2-1-3-15(10-13)28-18-5-4-14(11-16(18)22)25-20-19-17(23-12-24-20)6-7-26(19)8-9-27/h1-7,10-12,27H,8-9H2,(H,23,24,25)
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n/an/a 4.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 6...


J Med Chem 54: 8030-50 (2011)


Article DOI: 10.1021/jm2008634
BindingDB Entry DOI: 10.7270/Q23R0T93
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50349376
PNG
(CHEMBL1808464)
Show SMILES CC(C)Cc1nc2ccc(OCC(N)=O)cc2c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C23H27N3O2/c1-14(2)10-21-19(12-24)23(16-6-4-15(3)5-7-16)18-11-17(28-13-22(25)27)8-9-20(18)26-21/h4-9,11,14H,10,12-13,24H2,1-3H3,(H2,25,27)
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n/an/a 4.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis


Bioorg Med Chem 19: 4482-98 (2011)


Article DOI: 10.1016/j.bmc.2011.06.032
BindingDB Entry DOI: 10.7270/Q2P26ZGN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50358464
PNG
(CHEMBL1923019)
Show SMILES OCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
Show InChI InChI=1S/C23H19ClF3N5O3/c24-17-11-15(4-5-19(17)35-16-3-1-2-14(10-16)23(25,26)27)31-22-21-18(29-13-30-22)6-8-32(21)9-7-28-20(34)12-33/h1-6,8,10-11,13,33H,7,9,12H2,(H,28,34)(H,29,30,31)
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n/an/a 4.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 6...


J Med Chem 54: 8030-50 (2011)


Article DOI: 10.1021/jm2008634
BindingDB Entry DOI: 10.7270/Q23R0T93
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50336815
PNG
(5-(Aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methyl...)
Show SMILES CCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(O)=O
Show InChI InChI=1S/C22H30N2O2/c1-6-7-17-20(21(25)26)19(15-10-8-14(2)9-11-15)16(13-23)18(24-17)12-22(3,4)5/h8-11H,6-7,12-13,23H2,1-5H3,(H,25,26)
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n/an/a 4.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human Caco2 cells after 60 mins


J Med Chem 54: 831-50 (2012)


Article DOI: 10.1021/jm101236h
BindingDB Entry DOI: 10.7270/Q2QR4Z4M
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (human))
BDBM50339613
PNG
((2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]...)
Show SMILES NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)/t19-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50336817
PNG
(5-(Aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methyl...)
Show SMILES CC(C)Cc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(O)=O
Show InChI InChI=1S/C23H32N2O2/c1-14(2)11-18-21(22(26)27)20(16-9-7-15(3)8-10-16)17(13-24)19(25-18)12-23(4,5)6/h7-10,14H,11-13,24H2,1-6H3,(H,26,27)
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n/an/a 4.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human Caco2 cells after 60 mins


J Med Chem 54: 831-50 (2012)


Article DOI: 10.1021/jm101236h
BindingDB Entry DOI: 10.7270/Q2QR4Z4M
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50358443
PNG
(CHEMBL1922999)
Show SMILES Cc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
Show InChI InChI=1S/C19H15ClN4O/c1-12-3-2-4-14(9-12)25-17-6-5-13(10-15(17)20)24-19-18-16(7-8-21-18)22-11-23-19/h2-11,21H,1H3,(H,22,23,24)
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n/an/a 4.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 6...


J Med Chem 54: 8030-50 (2011)


Article DOI: 10.1021/jm2008634
BindingDB Entry DOI: 10.7270/Q23R0T93
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (human))
BDBM50339616
PNG
(7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-yl}oxy...)
Show SMILES CC(C)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N4O3/c1-18(2)36-17-19-11-24(31(32,33)34)15-25(12-19)37-30(40)22-6-3-20-7-8-26(14-23(20)13-22)41-27-9-10-35-28(16-27)38-29(39)21-4-5-21/h7-12,14-16,18,21-22,36H,3-6,13,17H2,1-2H3,(H,37,40)(H,35,38,39)
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n/an/a 4.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50270656
PNG
(2-(1-(3-(6-chloronaphthalen-2-ylsulfonyl)propanoyl...)
Show SMILES Cc1ncc2CN(C3CCN(CC3)C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C(=O)n12
Show InChI InChI=1S/C24H25ClN4O4S/c1-16-26-14-21-15-28(24(31)29(16)21)20-6-9-27(10-7-20)23(30)8-11-34(32,33)22-5-3-17-12-19(25)4-2-18(17)13-22/h2-5,12-14,20H,6-11,15H2,1H3
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n/an/a 4.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as substrate by chromogenic assay


J Med Chem 53: 3517-31 (2010)


Article DOI: 10.1021/jm901699j
BindingDB Entry DOI: 10.7270/Q2PR7W52
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50335759
PNG
(2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-5-(1H-pyrro...)
Show SMILES N[C@@H]1CCCN(C1)c1ncc(-c2cc[nH]c2)c(=O)n1Cc1ccccc1C#N
Show InChI InChI=1S/C21H22N6O/c22-10-15-4-1-2-5-17(15)13-27-20(28)19(16-7-8-24-11-16)12-25-21(27)26-9-3-6-18(23)14-26/h1-2,4-5,7-8,11-12,18,24H,3,6,9,13-14,23H2/t18-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


J Med Chem 54: 510-24 (2011)


Article DOI: 10.1021/jm101016w
BindingDB Entry DOI: 10.7270/Q24X5828
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50335757
PNG
(2-[2-(3-(R)-Aminopiperidin-1-yl)-5-ethynyl-6-oxo-6...)
Show SMILES N[C@@H]1CCCN(C1)c1ncc(C#C)c(=O)n1Cc1ccccc1C#N
Show InChI InChI=1S/C19H19N5O/c1-2-14-11-22-19(23-9-5-8-17(21)13-23)24(18(14)25)12-16-7-4-3-6-15(16)10-20/h1,3-4,6-7,11,17H,5,8-9,12-13,21H2/t17-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


J Med Chem 54: 510-24 (2011)


Article DOI: 10.1021/jm101016w
BindingDB Entry DOI: 10.7270/Q24X5828
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50335774
PNG
(2-((2-(3-(R)-Aminopiperidin-1-yl)-5-bromo-6-oxopyr...)
Show SMILES N[C@@H]1CCCN(C1)c1ncc(Br)c(=O)n1Cc1ccccc1C#N
Show InChI InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


J Med Chem 54: 510-24 (2011)


Article DOI: 10.1021/jm101016w
BindingDB Entry DOI: 10.7270/Q24X5828
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50335756
PNG
(2-[2-(3-(R)-Aminopiperidin-1-yl)-5-prop-1-ynyl-6-o...)
Show SMILES CC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
Show InChI InChI=1S/C20H21N5O/c1-2-6-16-12-23-20(24-10-5-9-18(22)14-24)25(19(16)26)13-17-8-4-3-7-15(17)11-21/h3-4,7-8,12,18H,5,9-10,13-14,22H2,1H3/t18-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


J Med Chem 54: 510-24 (2011)


Article DOI: 10.1021/jm101016w
BindingDB Entry DOI: 10.7270/Q24X5828
More data for this
Ligand-Target Pair
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