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Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'sbenati' and Initial = 'rm'   
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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50587662
PNG
(CHEMBL1915474)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCNC(=O)c2ccccc2)n1
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n/an/a 0.978n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115897
BindingDB Entry DOI: 10.7270/Q2H70KRK
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 1.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115897
BindingDB Entry DOI: 10.7270/Q2H70KRK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 (unknown origin) using BOMCC as a substrate incubated for 20 mins by fluorescence based analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50574707
PNG
(CHEMBL4860202)
Show SMILES CS(=O)(=O)c1nccc(n1)-c1c(nc2sccn12)-c1cccc(OCc2ccccc2)c1
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ErbB4 in human T47D cells assessed as suppression of neuregulin 1-induced autophosphorylation incubated for 90 mins by sandwich ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


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


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114434
BindingDB Entry DOI: 10.7270/Q2833X0F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
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 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50587662
PNG
(CHEMBL1915474)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCNC(=O)c2ccccc2)n1
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n/an/a 8.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115897
BindingDB Entry DOI: 10.7270/Q2H70KRK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
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 8.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting meth...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50574707
PNG
(CHEMBL4860202)
Show SMILES CS(=O)(=O)c1nccc(n1)-c1c(nc2sccn12)-c1cccc(OCc2ccccc2)c1
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ErbB4 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ErbB4 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50587664
PNG
(CHEMBL5181518)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2cccc(F)c2)n1
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n/an/a 21n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115897
BindingDB Entry DOI: 10.7270/Q2H70KRK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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n/an/a 24n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ERG incubated for 3 hrs by competitive fluorescence tracer binding based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50396483
PNG
(PLX-4032 | RG 7204 | Ro 5185426 | US10570155, Vemu...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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n/an/a 31n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115897
BindingDB Entry DOI: 10.7270/Q2H70KRK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50587663
PNG
(CHEMBL5207384)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1
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n/an/a 35n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115897
BindingDB Entry DOI: 10.7270/Q2H70KRK
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 3


(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 37n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Flt4 (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113081
BindingDB Entry DOI: 10.7270/Q2B85CV4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
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 40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50562020
PNG
(CHEMBL4798627)
Show SMILES Oc1ccccc1NC(=O)Cc1csc2nc3ccccc3n12
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n/an/a 55n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115897
BindingDB Entry DOI: 10.7270/Q2H70KRK
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50591872
PNG
(CHEMBL5202188)
Show SMILES COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(F)c(c4)C(F)(F)F)cc3)c(C)nc2cc1OCCN1CCOCC1
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n/an/a 67n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114434
BindingDB Entry DOI: 10.7270/Q2833X0F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
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 73n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JNK3 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50591873
PNG
(CHEMBL5189396)
Show SMILES COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(c4)C(F)(F)F)cc3)c(C)nc2cc1OCCN1CCOCC1
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n/an/a 82n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114434
BindingDB Entry DOI: 10.7270/Q2833X0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50587665
PNG
(CHEMBL5173408)
Show SMILES O=C(Cc1csc2nc3ccccc3n12)Nc1cccc2ccccc12
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n/an/a 88n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115897
BindingDB Entry DOI: 10.7270/Q2H70KRK
More data for this
Ligand-Target Pair
Vascular endothelial growth factor 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 92n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of KDR (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113081
BindingDB Entry DOI: 10.7270/Q2B85CV4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50562672
PNG
(CHEMBL4797840)
Show SMILES CNC(=O)c1cc(ccn1)-n1ccc2cc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(c3)C(F)(F)F)ccc12
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n/an/a 96n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Flt4 (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113081
BindingDB Entry DOI: 10.7270/Q2B85CV4
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
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 138n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ErbB4 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50562672
PNG
(CHEMBL4797840)
Show SMILES CNC(=O)c1cc(ccn1)-n1ccc2cc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(c3)C(F)(F)F)ccc12
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n/an/a 173n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of KDR (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113081
BindingDB Entry DOI: 10.7270/Q2B85CV4
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(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 190n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ErbB4 in human T47D cells assessed as suppression of neuregulin 1-induced autophosphorylation incubated for 90 mins by sandwich ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50591874
PNG
(CHEMBL5174740)
Show SMILES COc1cc2cc(Oc3ccc(NC(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)cc3)c(C)nc2cc1OCCN1CCOCC1
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n/an/a 193n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114434
BindingDB Entry DOI: 10.7270/Q2833X0F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50232424
PNG
(CHEMBL4097123)
Show SMILES COc1cc2cc(Oc3ccc(NC(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)cc3)c(C)nc2cc1OC
Show InChI InChI=1S/C27H21F6N3O4/c1-14-22(8-15-9-23(38-2)24(39-3)13-21(15)34-14)40-20-6-4-18(5-7-20)35-25(37)36-19-11-16(26(28,29)30)10-17(12-19)27(31,32)33/h4-13H,1-3H3,(H2,35,36,37)
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n/an/a 370n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114434
BindingDB Entry DOI: 10.7270/Q2833X0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 380n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR- T790M mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting met...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(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 427n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PDGFRalpha (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113081
BindingDB Entry DOI: 10.7270/Q2B85CV4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 710n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of KDR (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type B-RAF (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 1.36E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FLT-3(unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 1.59E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting meth...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(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 1.63E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CKIT (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113081
BindingDB Entry DOI: 10.7270/Q2B85CV4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 2.03E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RAF1 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 2


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 3.25E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MEK2 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 4.35E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR- L861Q mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting met...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50562672
PNG
(CHEMBL4797840)
Show SMILES CNC(=O)c1cc(ccn1)-n1ccc2cc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(c3)C(F)(F)F)ccc12
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n/an/a 5.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CKIT (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113081
BindingDB Entry DOI: 10.7270/Q2B85CV4
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50562672
PNG
(CHEMBL4797840)
Show SMILES CNC(=O)c1cc(ccn1)-n1ccc2cc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(c3)C(F)(F)F)ccc12
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n/an/a>5.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PDGFRalpha (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113081
BindingDB Entry DOI: 10.7270/Q2B85CV4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50574707
PNG
(CHEMBL4860202)
Show SMILES CS(=O)(=O)c1nccc(n1)-c1c(nc2sccn12)-c1cccc(OCc2ccccc2)c1
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n/an/a 5.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JNK3 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase A-Raf


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 7.06E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of A-RAF (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 8.31E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2D6 (unknown origin) using EOMCC as a substrate incubated for 20 mins by fluorescence based analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50574707
PNG
(CHEMBL4860202)
Show SMILES CS(=O)(=O)c1nccc(n1)-c1c(nc2sccn12)-c1cccc(OCc2ccccc2)c1
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n/an/a 8.35E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 8.56E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation countin...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50574707
PNG
(CHEMBL4860202)
Show SMILES CS(=O)(=O)c1nccc(n1)-c1c(nc2sccn12)-c1cccc(OCc2ccccc2)c1
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n/an/a 9.92E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50574707
PNG
(CHEMBL4860202)
Show SMILES CS(=O)(=O)c1nccc(n1)-c1c(nc2sccn12)-c1cccc(OCc2ccccc2)c1
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n/an/a 1.24E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ERG incubated for 3 hrs by competitive fluorescence tracer binding based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50574708
PNG
(CHEMBL4866102)
Show SMILES C(Oc1cccc(c1)-c1nc2sccn2c1-c1ccncn1)c1ccccc1
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n/an/a 1.28E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ERG incubated for 3 hrs by competitive fluorescence tracer binding based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50574707
PNG
(CHEMBL4860202)
Show SMILES CS(=O)(=O)c1nccc(n1)-c1c(nc2sccn12)-c1cccc(OCc2ccccc2)c1
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MMDB

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n/an/a 1.32E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting meth...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50574707
PNG
(CHEMBL4860202)
Show SMILES CS(=O)(=O)c1nccc(n1)-c1c(nc2sccn12)-c1cccc(OCc2ccccc2)c1
PDB
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n/an/a 1.78E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 (unknown origin) using BOMCC as a substrate incubated for 20 mins by fluorescence based analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113674
BindingDB Entry DOI: 10.7270/Q28K7DVS
More data for this
Ligand-Target Pair
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