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Compile Data Set for Download or QSAR

Found 270 hits with Last Name = 'brault' and Initial = 'l'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
CHEMBL5286547
PNG
Show SMILES CN1CCN2Cc3[nH]c4ccccc4c3CC2C1
Show InChI InChI=1S/C15H19N3/c1-17-6-7-18-10-15-13(8-11(18)9-17)12-4-2-3-5-14(12)16-15/h2-5,11,16H,6-10H2,1H3
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1.80E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]


Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
CHEMBL5281816
PNG
Show SMILES Clc1ccccc1C(=O)NCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H25ClN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)
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3.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]


Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
CHEMBL5284779
PNG
Show SMILES Clc1ccccc1NC(=O)CCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H25ClN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)
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4.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]


Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
CHEMBL5283506
PNG
Show SMILES O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1
Show InChI InChI=1S/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)
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1.10E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]


Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
CHEMBL5287800
PNG
Show SMILES CCc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)
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1.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]


Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
CHEMBL5287916
PNG
Show SMILES Clc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H24ClN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)
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1.90E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]


Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
CHEMBL5280788
PNG
Show SMILES Brc1ccccc1C(=O)NCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)
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3.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM81552
PNG
(Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 1...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 8n/an/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM81552
PNG
(Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 1...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 24n/an/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Aurora kinase C


(Homo sapiens (Human))
BDBM81552
PNG
(Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 1...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 41n/an/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM81550
PNG
(Furan thiazolidinediones, A47)
Show SMILES N=C1NC(=O)\C(S1)=C/c1ccc(o1)-c1cncc2ccccc12
Show InChI InChI=1S/C17H11N3O2S/c18-17-20-16(21)15(23-17)7-11-5-6-14(22-11)13-9-19-8-10-3-1-2-4-12(10)13/h1-9H,(H2,18,20,21)/b15-7+
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n/an/a 49 40n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM81550
PNG
(Furan thiazolidinediones, A47)
Show SMILES N=C1NC(=O)\C(S1)=C/c1ccc(o1)-c1cncc2ccccc12
Show InChI InChI=1S/C17H11N3O2S/c18-17-20-16(21)15(23-17)7-11-5-6-14(22-11)13-9-19-8-10-3-1-2-4-12(10)13/h1-9H,(H2,18,20,21)/b15-7+
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n/an/a 49 23n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 60n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PIM1 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 2


(Homo sapiens (Human))
BDBM81551
PNG
(Furan thiazolidinediones, A64)
Show SMILES N=C1NC(=O)\C(S1)=C/c1c[nH]c(=O)c(c1)-c1ccc(nc1)N1CCNCC1
Show InChI InChI=1S/C18H18N6O2S/c19-18-23-17(26)14(27-18)8-11-7-13(16(25)22-9-11)12-1-2-15(21-10-12)24-5-3-20-4-6-24/h1-2,7-10,20H,3-6H2,(H,22,25)(H2,19,23,26)/b14-8+
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n/an/a 74 9.5n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit beta


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 83n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of CaMK2 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 90n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PIM3 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM36486
PNG
(9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-...)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)
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n/an/a 145 26n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 220n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 240n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PIM2 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase N2


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 300n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PKN2 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase N1


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 310n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PKN1 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 330n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of CK1alpha using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 5


(Homo sapiens (Human))
BDBM50602137
PNG
(CHEMBL5196998)
Show SMILES COc1ccc(\C=N\NC(=O)Cc2cccc3ccccc23)cc1OC
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n/an/a 600n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117084
BindingDB Entry DOI: 10.7270/Q2XW4PWD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 5


(Homo sapiens (Human))
BDBM50602136
PNG
(CHEMBL5183139)
Show SMILES COc1ccc(\C=N\NC(=O)C2CC2c2ccccc2)cc1OC
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n/an/a 600n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.117084
BindingDB Entry DOI: 10.7270/Q2XW4PWD
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 5


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of MK5 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PKCalpha using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PI4Kbeta using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 2


(Homo sapiens (Human))
BDBM50197854
PNG
(3-(4-heptadecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)pr...)
Show SMILES CCCCCCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:17|
Show InChI InChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19-22(25)26)24(28)29-23(20)27/h2-19H2,1H3,(H,25,26)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 3


(Homo sapiens (Human))
BDBM50197854
PNG
(3-(4-heptadecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)pr...)
Show SMILES CCCCCCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:17|
Show InChI InChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19-22(25)26)24(28)29-23(20)27/h2-19H2,1H3,(H,25,26)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))
BDBM50197852
PNG
((Z )-3-(4-(heptadec-8-enyl)-2,5-dioxo-2,5-dihydrof...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:17|
Show InChI InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19-22(25)26)24(28)29-23(20)27/h9-10H,2-8,11-19H2,1H3,(H,25,26)/b10-9-
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n/an/a 4.50E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))
BDBM50197856
PNG
(3-(4-pentadecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)pr...)
Show SMILES CCCCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:15|
Show InChI InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(16-17-20(23)24)22(26)27-21(18)25/h2-17H2,1H3,(H,23,24)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))
BDBM50197854
PNG
(3-(4-heptadecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)pr...)
Show SMILES CCCCCCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:17|
Show InChI InChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19-22(25)26)24(28)29-23(20)27/h2-19H2,1H3,(H,25,26)
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n/an/a 5.10E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 3


(Homo sapiens (Human))
BDBM50197848
PNG
(3-(4-tridecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)prop...)
Show SMILES CCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:13|
Show InChI InChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-17(14-15-18(21)22)20(24)25-19(16)23/h2-15H2,1H3,(H,21,22)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))
BDBM50197855
PNG
(3-(4-tetradecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)pr...)
Show SMILES CCCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:14|
Show InChI InChI=1S/C21H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(15-16-19(22)23)21(25)26-20(17)24/h2-16H2,1H3,(H,22,23)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 2


(Homo sapiens (Human))
BDBM50197852
PNG
((Z )-3-(4-(heptadec-8-enyl)-2,5-dioxo-2,5-dihydrof...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:17|
Show InChI InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19-22(25)26)24(28)29-23(20)27/h9-10H,2-8,11-19H2,1H3,(H,25,26)/b10-9-
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n/an/a 6.70E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of KDR using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 2


(Homo sapiens (Human))
BDBM50197856
PNG
(3-(4-pentadecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)pr...)
Show SMILES CCCCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:15|
Show InChI InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(16-17-20(23)24)22(26)27-21(18)25/h2-17H2,1H3,(H,23,24)
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n/an/a 7.60E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 7.70E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of RET using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))
BDBM50197848
PNG
(3-(4-tridecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)prop...)
Show SMILES CCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:13|
Show InChI InChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-17(14-15-18(21)22)20(24)25-19(16)23/h2-15H2,1H3,(H,21,22)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25A expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 3


(Homo sapiens (Human))
BDBM50197856
PNG
(3-(4-pentadecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)pr...)
Show SMILES CCCCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:15|
Show InChI InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(16-17-20(23)24)22(26)27-21(18)25/h2-17H2,1H3,(H,23,24)
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n/an/a 8.60E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a 8.60E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 2


(Homo sapiens (Human))
BDBM50197848
PNG
(3-(4-tridecyl-2,5-dioxo-2,5-dihydrofuran-3-yl)prop...)
Show SMILES CCCCCCCCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:13|
Show InChI InChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-17(14-15-18(21)22)20(24)25-19(16)23/h2-15H2,1H3,(H,21,22)
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n/an/a 8.70E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25B expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 3


(Homo sapiens (Human))
BDBM50197852
PNG
((Z )-3-(4-(heptadec-8-enyl)-2,5-dioxo-2,5-dihydrof...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC1=C(CCC(O)=O)C(=O)OC1=O |c:17|
Show InChI InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(18-19-22(25)26)24(28)29-23(20)27/h9-10H,2-8,11-19H2,1H3,(H,25,26)/b10-9-
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n/an/a 8.80E+3n/an/an/an/an/an/a



Université Paul Verlaine-Metz

Curated by ChEMBL


Assay Description
Inhibition of human GST-Cdc25C expressed in Escherichia coli BL21(DE3)


Eur J Med Chem 42: 243-7 (2007)


Article DOI: 10.1016/j.ejmech.2006.09.014
BindingDB Entry DOI: 10.7270/Q29Z94J9
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a>9.10E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of VPS34 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a>9.10E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a>9.10E+3n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of mTOR using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50363167
PNG
(CHEMBL1945559)
Show SMILES Cn1c2c(C(C#N)C3(CCNCC3)NC2=O)c2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ludwig-Maximilians University of Munich

Curated by ChEMBL


Assay Description
Inhibition of FLT3 using ATP as substrate


J Med Chem 55: 403-13 (2012)


Article DOI: 10.1021/jm201286z
BindingDB Entry DOI: 10.7270/Q20G3KK7
More data for this
Ligand-Target Pair
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