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Compile Data Set for Download or QSAR

Found 629 hits with Last Name = 'oh' and Initial = 'ch'   
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
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50249180
PNG
(5-((4-(6-chlorothieno[2,3-d]pyrimidin-4-ylamino)pi...)
Show SMILES Fc1ccc(CN2CCC(CC2)Nc2ncnc3sc(Cl)cc23)cc1C#N
Show InChI InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
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3.40n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2B receptor (unknown origin)


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50510877
PNG
(CHEMBL4530036)
Show SMILES Cc1sc2nc(NC(=O)c3ccccc3)[nH]c(=O)c2c1C
Show InChI InChI=1S/C15H13N3O2S/c1-8-9(2)21-14-11(8)13(20)17-15(18-14)16-12(19)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,16,17,18,19,20)
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124n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50510879
PNG
(CHEMBL4548341)
Show SMILES CC(=O)Nc1nc2sc(C)c(C)c2c(=O)[nH]1
Show InChI InChI=1S/C10H11N3O2S/c1-4-5(2)16-9-7(4)8(15)12-10(13-9)11-6(3)14/h1-3H3,(H2,11,12,13,14,15)
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524n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50510877
PNG
(CHEMBL4530036)
Show SMILES Cc1sc2nc(NC(=O)c3ccccc3)[nH]c(=O)c2c1C
Show InChI InChI=1S/C15H13N3O2S/c1-8-9(2)21-14-11(8)13(20)17-15(18-14)16-12(19)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,16,17,18,19,20)
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650n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50510875
PNG
(CHEMBL4447927)
Show SMILES CC(=O)Nc1nc2sc3CCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C11H11N3O2S/c1-5(15)12-11-13-9(16)8-6-3-2-4-7(6)17-10(8)14-11/h2-4H2,1H3,(H2,12,13,14,15,16)
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1.35E+3n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50510878
PNG
(CHEMBL4552737)
Show SMILES Nc1nc(-n2ccnc2)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C13H13N5S/c14-13-16-11(18-6-5-15-7-18)10-8-3-1-2-4-9(8)19-12(10)17-13/h5-7H,1-4H2,(H2,14,16,17)
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4.06E+3n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50510876
PNG
(CHEMBL4555340)
Show SMILES Cc1sc2nc(N)nc(-n3cncn3)c2c1C
Show InChI InChI=1S/C10H10N6S/c1-5-6(2)17-9-7(5)8(14-10(11)15-9)16-4-12-3-13-16/h3-4H,1-2H3,(H2,11,14,15)
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5.69E+3n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50510878
PNG
(CHEMBL4552737)
Show SMILES Nc1nc(-n2ccnc2)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C13H13N5S/c14-13-16-11(18-6-5-15-7-18)10-8-3-1-2-4-9(8)19-12(10)17-13/h5-7H,1-4H2,(H2,14,16,17)
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1.04E+4n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA binding from human A1 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50510878
PNG
(CHEMBL4552737)
Show SMILES Nc1nc(-n2ccnc2)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C13H13N5S/c14-13-16-11(18-6-5-15-7-18)10-8-3-1-2-4-9(8)19-12(10)17-13/h5-7H,1-4H2,(H2,14,16,17)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50510875
PNG
(CHEMBL4447927)
Show SMILES CC(=O)Nc1nc2sc3CCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C11H11N3O2S/c1-5(15)12-11-13-9(16)8-6-3-2-4-7(6)17-10(8)14-11/h2-4H2,1H3,(H2,12,13,14,15,16)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50510877
PNG
(CHEMBL4530036)
Show SMILES Cc1sc2nc(NC(=O)c3ccccc3)[nH]c(=O)c2c1C
Show InChI InChI=1S/C15H13N3O2S/c1-8-9(2)21-14-11(8)13(20)17-15(18-14)16-12(19)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,16,17,18,19,20)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA binding from human A1 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50510876
PNG
(CHEMBL4555340)
Show SMILES Cc1sc2nc(N)nc(-n3cncn3)c2c1C
Show InChI InChI=1S/C10H10N6S/c1-5-6(2)17-9-7(5)8(14-10(11)15-9)16-4-12-3-13-16/h3-4H,1-2H3,(H2,11,14,15)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50510879
PNG
(CHEMBL4548341)
Show SMILES CC(=O)Nc1nc2sc(C)c(C)c2c(=O)[nH]1
Show InChI InChI=1S/C10H11N3O2S/c1-4-5(2)16-9-7(4)8(15)12-10(13-9)11-6(3)14/h1-3H3,(H2,11,12,13,14,15)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA binding from human A1 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50510879
PNG
(CHEMBL4548341)
Show SMILES CC(=O)Nc1nc2sc(C)c(C)c2c(=O)[nH]1
Show InChI InChI=1S/C10H11N3O2S/c1-4-5(2)16-9-7(4)8(15)12-10(13-9)11-6(3)14/h1-3H3,(H2,11,12,13,14,15)
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>3.00E+4n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50510876
PNG
(CHEMBL4555340)
Show SMILES Cc1sc2nc(N)nc(-n3cncn3)c2c1C
Show InChI InChI=1S/C10H10N6S/c1-5-6(2)17-9-7(5)8(14-10(11)15-9)16-4-12-3-13-16/h3-4H,1-2H3,(H2,11,14,15)
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4.08E+4n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA binding from human A1 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50510875
PNG
(CHEMBL4447927)
Show SMILES CC(=O)Nc1nc2sc3CCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C11H11N3O2S/c1-5(15)12-11-13-9(16)8-6-3-2-4-7(6)17-10(8)14-11/h2-4H2,1H3,(H2,12,13,14,15,16)
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA binding from human A1 receptor expressed in CHO cells by radioligand competitive binding assay


Bioorg Med Chem 27: 1159-1194 (2019)


Article DOI: 10.1016/j.bmc.2019.02.044
BindingDB Entry DOI: 10.7270/Q28055X5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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US Patent
n/an/a<0.0400n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a<0.0400n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554464
PNG
(US11332479, Compound 50III)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1c(nc2sccn12)-c1ccc(F)c(O)c1
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n/an/a 0.0500n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50585092
PNG
(CHEMBL5087577)
Show SMILES CN1CCN(CCNc2nccc(n2)-c2c(nc3sccn23)-c2cccc(O)c2)S1(=O)=O
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n/an/a 0.0700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00230
BindingDB Entry DOI: 10.7270/Q2RV0SMN
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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Similars

Article
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 by HotSpot assay relative to control


Bioorg Med Chem Lett 19: 4720-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.066
BindingDB Entry DOI: 10.7270/Q2Z89CG9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554470
PNG
(US11332479, Compound 72IV)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1c(nc2occn12)-c1ccc(F)c(O)c1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554469
PNG
(US11332479, Compound 70IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554462
PNG
(US11332479, Compound 46III)
Show SMILES Oc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccccc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554471
PNG
(US11332479, Compound 73IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccccc2)n1
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n/an/a 0.160n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554463
PNG
(US11332479, Compound 48III)
Show SMILES Oc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)n1
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n/an/a 0.270n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM221688
PNG
(US10568884, Cpd 9 | US9314464, 9 | US9593100, Comp...)
Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1cc(Cl)cc(NS(C)(=O)=O)c1F)C(C)C |r|
Show InChI InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
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University of Science & Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


Eur J Med Chem 158: 144-166 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.005
BindingDB Entry DOI: 10.7270/Q208682V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554460
PNG
(US11332479, Compound 42III)
Show SMILES Oc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554467
PNG
(US11332479, Compound 64IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554468
PNG
(US11332479, Compound 65IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(Cl)cc2)n1
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n/an/a 0.370n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50457446
PNG
(CHEMBL4212692)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ccc12)N(C)C1CCN(CC)CC1 |(23.77,-37.37,;22.26,-37.06,;21.77,-35.6,;20.26,-35.29,;19.86,-36.78,;18.77,-35.69,;19.78,-33.84,;18.27,-33.53,;17.24,-34.69,;15.73,-34.38,;15.25,-32.92,;13.74,-32.6,;16.28,-31.77,;17.78,-32.07,;18.8,-30.92,;15.79,-30.31,;16.69,-29.06,;15.78,-27.82,;16.25,-26.36,;17.75,-26.03,;18.22,-24.57,;17.18,-23.43,;15.67,-23.76,;15.21,-25.23,;14.32,-28.3,;12.98,-27.54,;11.65,-28.31,;11.65,-29.85,;12.98,-30.63,;14.33,-29.85,;10.32,-27.54,;10.32,-26,;8.99,-28.31,;7.65,-27.54,;6.32,-28.3,;6.32,-29.84,;4.98,-30.61,;3.65,-29.83,;7.65,-30.62,;8.99,-29.85,)|
Show InChI InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3
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n/an/a 0.400n/an/an/an/an/an/a



National Research Centre (NRC ID: 60014618)

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin)


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115493
BindingDB Entry DOI: 10.7270/Q2VX0M3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50506637
PNG
(CHEMBL4476226)
Show SMILES CN(c1cccc2CN(Cc12)c1nc(Nc2ccc(cc2)N2CCN(CC2)C(C)=O)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C27H30F3N7O3S/c1-18(38)35-11-13-36(14-12-35)21-9-7-20(8-10-21)32-26-31-15-23(27(28,29)30)25(33-26)37-16-19-5-4-6-24(22(19)17-37)34(2)41(3,39)40/h4-10,15H,11-14,16-17H2,1-3H3,(H,31,32,33)
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ...


Bioorg Med Chem Lett 28: 3761-3765 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.013
BindingDB Entry DOI: 10.7270/Q23T9MHD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50506637
PNG
(CHEMBL4476226)
Show SMILES CN(c1cccc2CN(Cc12)c1nc(Nc2ccc(cc2)N2CCN(CC2)C(C)=O)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C27H30F3N7O3S/c1-18(38)35-11-13-36(14-12-35)21-9-7-20(8-10-21)32-26-31-15-23(27(28,29)30)25(33-26)37-16-19-5-4-6-24(22(19)17-37)34(2)41(3,39)40/h4-10,15H,11-14,16-17H2,1-3H3,(H,31,32,33)
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of human AXL using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay


Bioorg Med Chem Lett 28: 3761-3765 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.013
BindingDB Entry DOI: 10.7270/Q23T9MHD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127478
BindingDB Entry DOI: 10.7270/Q2862M5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a 0.670n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a 0.670n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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n/an/a 0.75n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R]


(Homo sapiens (Human))
BDBM435718
PNG
(US10570155, Compound 2II | US11332479, Compound 2I...)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)
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TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50506648
PNG
(CHEMBL4445940)
Show SMILES CN(c1cccc2CN(Cc12)c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C25H27F3N6O3S/c1-32(38(2,35)36)22-5-3-4-17-15-34(16-20(17)22)23-21(25(26,27)28)14-29-24(31-23)30-18-6-8-19(9-7-18)33-10-12-37-13-11-33/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,30,31)
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ...


Bioorg Med Chem Lett 28: 3761-3765 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.013
BindingDB Entry DOI: 10.7270/Q23T9MHD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554457
PNG
(US11332479, Compound 31II)
Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3sccn23)-c2ccc(F)c(O)c2)S1(=O)=O
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n/an/a 0.980n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435722
PNG
(US10570155, Compound 31III)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C24H21FN6O3S2/c25-17-5-7-19(8-6-17)36(33,34)28-11-2-10-26-23-27-12-9-20(29-23)22-21(16-3-1-4-18(32)15-16)30-24-31(22)13-14-35-24/h1,3-9,12-15,28,32H,2,10-11H2,(H,26,27,29)
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n/an/a 0.980n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50585081
PNG
(CHEMBL5086749)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2cccc(F)c2)n1
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n/an/a 0.980n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00230
BindingDB Entry DOI: 10.7270/Q2RV0SMN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435721
PNG
(US10570155, Compound 25III | US11332479, Compound ...)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C23H19FN6O3S2/c24-16-4-6-18(7-5-16)35(32,33)27-11-10-26-22-25-9-8-19(28-22)21-20(15-2-1-3-17(31)14-15)29-23-30(21)12-13-34-23/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
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US Patent
n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM435721
PNG
(US10570155, Compound 25III | US11332479, Compound ...)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C23H19FN6O3S2/c24-16-4-6-18(7-5-16)35(32,33)27-11-10-26-22-25-9-8-19(28-22)21-20(15-2-1-3-17(31)14-15)29-23-30(21)12-13-34-23/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
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TBA

Assay Description
Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00230
BindingDB Entry DOI: 10.7270/Q2RV0SMN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM435721
PNG
(US10570155, Compound 25III | US11332479, Compound ...)
Show SMILES Oc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C23H19FN6O3S2/c24-16-4-6-18(7-5-16)35(32,33)27-11-10-26-22-25-9-8-19(28-22)21-20(15-2-1-3-17(31)14-15)29-23-30(21)12-13-34-23/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
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n/an/a 1n/an/an/an/an/an/a



KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY

US Patent


Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


US Patent US10570155 (2020)


BindingDB Entry DOI: 10.7270/Q2N300B1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E]


(Homo sapiens (Human))
BDBM554465
PNG
(US11332479, Compound 52III)
Show SMILES Nc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1
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US Patent
n/an/a 1.03n/an/an/an/an/an/a


TBA

Assay Description
Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93MQ
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50585092
PNG
(CHEMBL5087577)
Show SMILES CN1CCN(CCNc2nccc(n2)-c2c(nc3sccn23)-c2cccc(O)c2)S1(=O)=O
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation count...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00230
BindingDB Entry DOI: 10.7270/Q2RV0SMN
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50460035
PNG
(CHEMBL4227505)
Show SMILES CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1 |r|
Show InChI InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


J Med Chem 61: 5450-5466 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00873
BindingDB Entry DOI: 10.7270/Q2P55R5S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50560548
PNG
(CHEMBL4795335)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCCNc1nccc(n1)-c1c(nc2sccn12)-c1cccc(N)c1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127478
BindingDB Entry DOI: 10.7270/Q2862M5M
More data for this
Ligand-Target Pair
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