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Compile Data Set for Download or QSAR

Found 318 hits with Last Name = 'simard' and Initial = 'jr'   
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
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM6760
PNG
((+)-K-252a | CHEMBL281948 | K-252a | methyl (15S,1...)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1
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20n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
BindingDB Entry DOI: 10.7270/Q22F7NQN
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50216683
PNG
(1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane | ...)
Show SMILES Ic1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
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300n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
BindingDB Entry DOI: 10.7270/Q22F7NQN
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50216681
PNG
(1-(5-chloronaphthalen-1-ylsulfonyl)-1,4-diazepane ...)
Show SMILES Clc1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
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3.80E+3n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
BindingDB Entry DOI: 10.7270/Q22F7NQN
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM50111446
PNG
(5-Chloro-naphthalene-1-sulfonic acid (6-amino-hexy...)
Show SMILES NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
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1.10E+5n/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of MLCK by HTRF assay


Bioorg Med Chem 19: 429-39 (2011)


Article DOI: 10.1016/j.bmc.2010.11.007
BindingDB Entry DOI: 10.7270/Q22F7NQN
More data for this
Ligand-Target Pair
EGF-R Tyrosine Kinase


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 0.0800n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...


Bioorg Med Chem 16: 3482-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.053
BindingDB Entry DOI: 10.7270/Q2R20ZQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EGF-R Tyrosine Kinase


(Homo sapiens (Human))
BDBM4583
PNG
((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
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n/an/a 0.220n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...


Bioorg Med Chem 16: 3482-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.053
BindingDB Entry DOI: 10.7270/Q2R20ZQ4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 0.400n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 0.400 11n/an/an/a7.023



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...


J Med Chem 52: 3915-26 (2009)


Article DOI: 10.1021/jm9002928
BindingDB Entry DOI: 10.7270/Q2VT1QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 0.400 11n/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society



Assay Description
Tyrosine kinase inhibition assay using wild type cSrc measured by a fluorescence-labeled approach.


Nat Chem Biol 5: 394-6 (2009)


Article DOI: 10.1038/nchembio.162
BindingDB Entry DOI: 10.7270/Q20V8B46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase B (Akt1 E49C, C296S, C310S and C344S )


(Homo sapiens (Human))
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Technische Universitšt Dortmund



Assay Description
IC50 determinations for activated Akt1 were measured with the KinEASE assay (Cisbio) according to the manufacturer’s instructions. The kinases A...


ACS Chem Biol 10: 279-88 (2015)


Article DOI: 10.1021/cb500355c
BindingDB Entry DOI: 10.7270/Q218358G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EGF-R Tyrosine Kinase


(Homo sapiens (Human))
BDBM31826
PNG
(4-aminoquinazoline, 2a | BMC163482 Compound 3 | CH...)
Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
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n/an/a 0.430n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...


Bioorg Med Chem 16: 3482-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.053
BindingDB Entry DOI: 10.7270/Q2R20ZQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EGF-R Tyrosine Kinase Mutant (T790M)


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 1.20n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...


Bioorg Med Chem 16: 3482-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.053
BindingDB Entry DOI: 10.7270/Q2R20ZQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a 2n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50437147
PNG
(CHEMBL2403875)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-11-6-8-18(29)14-21)34-27(37)33-20-10-7-9-19(15-20)32-26-22-12-4-5-13-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 2n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50437152
PNG
(CHEMBL2403816)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 3n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
EGF-R Tyrosine Kinase Mutant (T790M)


(Homo sapiens (Human))
BDBM4583
PNG
((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
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n/an/a 3n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...


Bioorg Med Chem 16: 3482-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.053
BindingDB Entry DOI: 10.7270/Q2R20ZQ4
More data for this
Ligand-Target Pair
EGF-R Tyrosine Kinase


(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 3.60n/an/an/an/a7.523



Chemical Genomics Centre of the Max Planck Society



Assay Description
The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...


Bioorg Med Chem 16: 3482-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.053
BindingDB Entry DOI: 10.7270/Q2R20ZQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM92356
PNG
(Chir98014, 20)
Show SMILES Nc1nc(NCCNc2ncc(c(n2)-c2ccc(Cl)cc2Cl)-n2ccnc2)ccc1N(=O)=O
Show InChI InChI=1S/C20H17Cl2N9O2/c21-12-1-2-13(14(22)9-12)18-16(30-8-7-24-11-30)10-27-20(29-18)26-6-5-25-17-4-3-15(31(32)33)19(23)28-17/h1-4,7-11H,5-6H2,(H3,23,25,28)(H,26,27,29)
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n/an/a 4.10n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase 3 (GSK3)


(Ustilago maydis (Smut fungus))
BDBM92356
PNG
(Chir98014, 20)
Show SMILES Nc1nc(NCCNc2ncc(c(n2)-c2ccc(Cl)cc2Cl)-n2ccnc2)ccc1N(=O)=O
Show InChI InChI=1S/C20H17Cl2N9O2/c21-12-1-2-13(14(22)9-12)18-16(30-8-7-24-11-30)10-27-20(29-18)26-6-5-25-17-4-3-15(31(32)33)19(23)28-17/h1-4,7-11H,5-6H2,(H3,23,25,28)(H,26,27,29)
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n/an/a 4.70n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
Protein kinase B (Akt1 E49C, C296S, C310S and C344S )


(Homo sapiens (Human))
BDBM50313650
PNG
(8-(4-(1-aminocyclobutyl)phenyl)-9-phenyl-[1,2,4]tr...)
Show SMILES NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1
Show InChI InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)
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n/an/a 6n/an/an/an/an/an/a



Technische Universitšt Dortmund



Assay Description
IC50 determinations for activated Akt1 were measured with the KinEASE assay (Cisbio) according to the manufacturer’s instructions. The kinases A...


ACS Chem Biol 10: 279-88 (2015)


Article DOI: 10.1021/cb500355c
BindingDB Entry DOI: 10.7270/Q218358G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 6.30 8n/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society



Assay Description
Tyrosine kinase inhibition assay using wild type cSrc measured by a fluorescence-labeled approach.


Nat Chem Biol 5: 394-6 (2009)


Article DOI: 10.1038/nchembio.162
BindingDB Entry DOI: 10.7270/Q20V8B46
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Discoidin domain-containing receptor 2


(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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n/an/a 7n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 8n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 using GST-tagged ATF2 as substrate after 90 mins by HTRF as...


Eur J Med Chem 48: 1-15 (2012)


Article DOI: 10.1016/j.ejmech.2011.11.019
BindingDB Entry DOI: 10.7270/Q2W096CH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM14847
PNG
(1-[2-(3-Aminophenyl)-5-tert-butyl-2H-pyrazol-3-yl]...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-8-6-7-21(31)19-22)33-29(37)32-25-11-12-26(24-10-5-4-9-23(24)25)39-18-15-35-13-16-38-17-14-35/h4-12,19-20H,13-18,31H2,1-3H3,(H2,32,33,37)
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n/an/a 8n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase 3 (GSK3)


(Ustilago maydis (Smut fungus))
BDBM25036
PNG
(CHEMBL393525 | N'-[(1E)-{6-bromoimidazo[1,2-a]pyri...)
Show SMILES CN(\N=C\c1cnc2ccc(Br)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
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n/an/a 8n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM25036
PNG
(CHEMBL393525 | N'-[(1E)-{6-bromoimidazo[1,2-a]pyri...)
Show SMILES CN(\N=C\c1cnc2ccc(Br)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
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n/an/a 10n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase B (Akt1 E49C, C296S, C310S and C344S )


(Homo sapiens (Human))
BDBM153703
PNG
(2-(4-((4-(5-Chloro-2-oxo-2,3-dihydro-1H-benzo[d]im...)
Show SMILES Clc1ccc2n(C3CCN(Cc4ccc(cc4)-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C33H28ClN5O2/c34-24-10-11-30-29(18-24)37-33(41)39(30)25-13-16-38(17-14-25)20-21-6-8-23(9-7-21)31-26(22-4-2-1-3-5-22)19-27-28(36-31)12-15-35-32(27)40/h1-12,15,18-19,25H,13-14,16-17,20H2,(H,35,40)(H,37,41)
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n/an/a 10n/an/an/an/an/an/a



Technische Universitšt Dortmund



Assay Description
IC50 determinations for activated Akt1 were measured with the KinEASE assay (Cisbio) according to the manufacturer’s instructions. The kinases A...


ACS Chem Biol 10: 279-88 (2015)


Article DOI: 10.1021/cb500355c
BindingDB Entry DOI: 10.7270/Q218358G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 10n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM31829
PNG
(RL46 | quinazoline-pyrazolourea hybrid compound, 3...)
Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(C)c4)C(C)(C)C)cc3)c2c1
Show InChI InChI=1S/C32H34N8O2/c1-6-29(41)35-23-14-15-26-25(17-23)30(34-19-33-26)36-21-10-12-22(13-11-21)37-31(42)38-28-18-27(32(3,4)5)39-40(28)24-9-7-8-20(2)16-24/h7-19H,6H2,1-5H3,(H,35,41)(H,33,34,36)(H2,37,38,42)
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n/an/a 14 56n/an/an/a7.023



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...


J Med Chem 52: 3915-26 (2009)


Article DOI: 10.1021/jm9002928
BindingDB Entry DOI: 10.7270/Q2VT1QD3
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50437152
PNG
(CHEMBL2403816)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 18n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 120 mins by radiometric assay in presence of gamma-[33P]-ATP


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50362099
PNG
(CHEMBL1738943 | Thiazole-urea, 9)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1nc(CCOCc2ccncc2)cs1)C(C)(C)C
Show InChI InChI=1S/C26H30N6O2S/c1-18-5-7-21(8-6-18)32-23(15-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-14-34-16-19-9-12-27-13-10-19/h5-10,12-13,15,17H,11,14,16H2,1-4H3,(H2,28,29,30,33)
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n/an/a 19n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM31828
PNG
(quinazoline-pyrazolourea hybrid compound, 3b)
Show SMILES Cc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccc(Nc2ncnc3ccc(N)cc23)cc1)C(C)(C)C
Show InChI InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
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n/an/a 21 73n/an/an/a7.023



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...


J Med Chem 52: 3915-26 (2009)


Article DOI: 10.1021/jm9002928
BindingDB Entry DOI: 10.7270/Q2VT1QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Src Mutant (T338M)


(Gallus gallus (Chicken))
BDBM31829
PNG
(RL46 | quinazoline-pyrazolourea hybrid compound, 3...)
Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(C)c4)C(C)(C)C)cc3)c2c1
Show InChI InChI=1S/C32H34N8O2/c1-6-29(41)35-23-14-15-26-25(17-23)30(34-19-33-26)36-21-10-12-22(13-11-21)37-31(42)38-28-18-27(32(3,4)5)39-40(28)24-9-7-8-20(2)16-24/h7-19H,6H2,1-5H3,(H,35,41)(H,33,34,36)(H2,37,38,42)
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n/an/a 23n/an/an/an/a7.023



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...


J Med Chem 52: 3915-26 (2009)


Article DOI: 10.1021/jm9002928
BindingDB Entry DOI: 10.7270/Q2VT1QD3
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM25115
PNG
(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-({[4-(py...)
Show SMILES NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F
Show InChI InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)
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n/an/a 24n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 27n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Displacemnt of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureid...


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50014338
PNG
(CHEMBL3261118)
Show SMILES CCC(=O)Nc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C33H40N6O4/c1-5-31(40)34-23-9-8-10-24(21-23)39-30(22-29(37-39)33(2,3)4)36-32(41)35-27-13-14-28(26-12-7-6-11-25(26)27)43-20-17-38-15-18-42-19-16-38/h6-14,21-22H,5,15-20H2,1-4H3,(H,34,40)(H2,35,36,41)
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n/an/a 29n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Protein kinase B (Akt1 E49C, C296S, C310S and C344S )


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 29n/an/an/an/an/an/a



Technische Universitšt Dortmund



Assay Description
IC50 determinations for activated Akt1 were measured with the KinEASE assay (Cisbio) according to the manufacturer’s instructions. The kinases A...


ACS Chem Biol 10: 279-88 (2015)


Article DOI: 10.1021/cb500355c
BindingDB Entry DOI: 10.7270/Q218358G
More data for this
Ligand-Target Pair
Protein kinase B (Akt1 E49C, C296S, C310S and C344S )


(Homo sapiens (Human))
BDBM153702
PNG
(2-(4-((4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-...)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc[nH]c(=O)c3cc2-c2ccccc2)CC1
Show InChI InChI=1S/C33H29N5O2/c39-32-27-20-26(23-6-2-1-3-7-23)31(35-28(27)14-17-34-32)24-12-10-22(11-13-24)21-37-18-15-25(16-19-37)38-30-9-5-4-8-29(30)36-33(38)40/h1-14,17,20,25H,15-16,18-19,21H2,(H,34,39)(H,36,40)
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n/an/a 33n/an/an/an/an/an/a



Technische Universitšt Dortmund



Assay Description
IC50 determinations for activated Akt1 were measured with the KinEASE assay (Cisbio) according to the manufacturer’s instructions. The kinases A...


ACS Chem Biol 10: 279-88 (2015)


Article DOI: 10.1021/cb500355c
BindingDB Entry DOI: 10.7270/Q218358G
More data for this
Ligand-Target Pair
Src Mutant (T338M)


(Gallus gallus (Chicken))
BDBM31828
PNG
(quinazoline-pyrazolourea hybrid compound, 3b)
Show SMILES Cc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccc(Nc2ncnc3ccc(N)cc23)cc1)C(C)(C)C
Show InChI InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
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n/an/a 34n/an/an/an/a7.023



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...


J Med Chem 52: 3915-26 (2009)


Article DOI: 10.1021/jm9002928
BindingDB Entry DOI: 10.7270/Q2VT1QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50303597
PNG
((S)-2-(2-amino-3-phenylpropylamino)-3-methyl-5-(na...)
Show SMILES Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O |r|
Show InChI InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)/t25-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50266947
PNG
(2-(6-chloro-5-((2R,5S)-4-(4-fluorobenzyl)-2,5-dime...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C |r|
Show InChI InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM50437152
PNG
(CHEMBL2403816)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 39n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of DDR1 (unknown origin) after 120 mins by radiometric assay in presence of gamma-[33P]-ATP


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50303586
PNG
(1-(3-tert-Butyl-1-(3-nitrophenyl)-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H23N5O3/c1-24(2,3)21-15-22(28(27-21)17-10-7-11-18(14-17)29(31)32)26-23(30)25-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,1-3H3,(H2,25,26,30)
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n/an/a 45n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Displacemnt of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureid...


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM26474
PNG
(5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
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n/an/a 50n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase 3 (GSK3)


(Ustilago maydis (Smut fungus))
BDBM25115
PNG
(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-({[4-(py...)
Show SMILES NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F
Show InChI InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)
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n/an/a 54n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase 3 (GSK3)


(Ustilago maydis (Smut fungus))
BDBM92353
PNG
(Sorafenib derivative, 16)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(c(Cl)cc3OCCCC(O)=O)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C25H22ClF3N4O6/c1-30-23(36)20-11-16(8-9-31-20)39-15-6-4-14(5-7-15)32-24(37)33-19-12-17(25(27,28)29)18(26)13-21(19)38-10-2-3-22(34)35/h4-9,11-13H,2-3,10H2,1H3,(H,30,36)(H,34,35)(H2,32,33,37)
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n/an/a 57n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50362099
PNG
(CHEMBL1738943 | Thiazole-urea, 9)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1nc(CCOCc2ccncc2)cs1)C(C)(C)C
Show InChI InChI=1S/C26H30N6O2S/c1-18-5-7-21(8-6-18)32-23(15-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-14-34-16-19-9-12-27-13-10-19/h5-10,12-13,15,17H,11,14,16H2,1-4H3,(H2,28,29,30,33)
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n/an/a 65n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 120 mins by radiometric assay in presence of gamma-[33P]-ATP


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM50362099
PNG
(CHEMBL1738943 | Thiazole-urea, 9)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1nc(CCOCc2ccncc2)cs1)C(C)(C)C
Show InChI InChI=1S/C26H30N6O2S/c1-18-5-7-21(8-6-18)32-23(15-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-14-34-16-19-9-12-27-13-10-19/h5-10,12-13,15,17H,11,14,16H2,1-4H3,(H2,28,29,30,33)
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n/an/a 68n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of DDR1 (unknown origin) after 120 mins by radiometric assay in presence of gamma-[33P]-ATP


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM31825
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
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n/an/a 70n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Displacemnt of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureid...


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM31827
PNG
(quinazoline-pyrazolourea hybrid compound, 3a)
Show SMILES Cc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccc(Nc2ncnc3ccc(cc23)[N+]([O-])=O)cc1)C(C)(C)C
Show InChI InChI=1S/C29H28N8O3/c1-18-6-5-7-21(14-18)36-26(16-25(35-36)29(2,3)4)34-28(38)33-20-10-8-19(9-11-20)32-27-23-15-22(37(39)40)12-13-24(23)30-17-31-27/h5-17H,1-4H3,(H,30,31,32)(H2,33,34,38)
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n/an/a 71 174n/an/an/a7.023



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...


J Med Chem 52: 3915-26 (2009)


Article DOI: 10.1021/jm9002928
BindingDB Entry DOI: 10.7270/Q2VT1QD3
More data for this
Ligand-Target Pair
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