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Compile Data Set for Download or QSAR

Found 1446 hits with Last Name = 'choi' and Initial = 'hs'   
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))		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



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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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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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))		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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n/an/a 0.0800n/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))		BDBM554469
PNG
(US11332479, Compound 70IV)
Show SMILES Oc1cc(ccc1F)-c1nc2occn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)n1
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n/an/a 0.150n/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))		BDBM554462
PNG
(US11332479, Compound 46III)
Show SMILES Oc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccccc2)n1
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n/an/a 0.150n/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))		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 [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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n/an/a 0.360n/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))		BDBM554460
PNG
(US11332479, Compound 42III)
Show SMILES Oc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCNS(=O)(=O)c2ccc(F)cc2)n1
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n/an/a 0.360n/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))		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))		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 0.5n/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		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
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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n/an/a 0.75n/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))		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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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))		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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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))		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


(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
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))		BDBM50092079
PNG
(CHEMBL3582439)
Show SMILES Fc1cccc(c1)[C@H]1CCCN1c1ccc2ncc(-c3ccccn3)n2n1 |r|
Show InChI InChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))		BDBM50092082
PNG
(CHEMBL3582441)
Show SMILES OC(=O)CN1CCN(CC1)c1cc(ccn1)-c1cnc2ccc(nn12)N1CCC[C@@H]1c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H28FN7O2/c28-21-4-1-3-19(15-21)22-5-2-10-34(22)25-7-6-24-30-17-23(35(24)31-25)20-8-9-29-26(16-20)33-13-11-32(12-14-33)18-27(36)37/h1,3-4,6-9,15-17,22H,2,5,10-14,18H2,(H,36,37)/t22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50092082
PNG
(CHEMBL3582441)
Show SMILES OC(=O)CN1CCN(CC1)c1cc(ccn1)-c1cnc2ccc(nn12)N1CCC[C@@H]1c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H28FN7O2/c28-21-4-1-3-19(15-21)22-5-2-10-34(22)25-7-6-24-30-17-23(35(24)31-25)20-8-9-29-26(16-20)33-13-11-32(12-14-33)18-27(36)37/h1,3-4,6-9,15-17,22H,2,5,10-14,18H2,(H,36,37)/t22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKA (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50092082
PNG
(CHEMBL3582441)
Show SMILES OC(=O)CN1CCN(CC1)c1cc(ccn1)-c1cnc2ccc(nn12)N1CCC[C@@H]1c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H28FN7O2/c28-21-4-1-3-19(15-21)22-5-2-10-34(22)25-7-6-24-30-17-23(35(24)31-25)20-8-9-29-26(16-20)33-13-11-32(12-14-33)18-27(36)37/h1,3-4,6-9,15-17,22H,2,5,10-14,18H2,(H,36,37)/t22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NGF-activated full length TRKA (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell proliferation

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50092082
PNG
(CHEMBL3582441)
Show SMILES OC(=O)CN1CCN(CC1)c1cc(ccn1)-c1cnc2ccc(nn12)N1CCC[C@@H]1c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H28FN7O2/c28-21-4-1-3-19(15-21)22-5-2-10-34(22)25-7-6-24-30-17-23(35(24)31-25)20-8-9-29-26(16-20)33-13-11-32(12-14-33)18-27(36)37/h1,3-4,6-9,15-17,22H,2,5,10-14,18H2,(H,36,37)/t22-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TPM3-fused TRKA (unknown origin) expressed in human KM12 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase ...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))		BDBM50092082
PNG
(CHEMBL3582441)
Show SMILES OC(=O)CN1CCN(CC1)c1cc(ccn1)-c1cnc2ccc(nn12)N1CCC[C@@H]1c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H28FN7O2/c28-21-4-1-3-19(15-21)22-5-2-10-34(22)25-7-6-24-30-17-23(35(24)31-25)20-8-9-29-26(16-20)33-13-11-32(12-14-33)18-27(36)37/h1,3-4,6-9,15-17,22H,2,5,10-14,18H2,(H,36,37)/t22-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))		BDBM50092079
PNG
(CHEMBL3582439)
Show SMILES Fc1cccc(c1)[C@H]1CCCN1c1ccc2ncc(-c3ccccn3)n2n1 |r|
Show InChI InChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
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


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))		BDBM554465
PNG
(US11332479, Compound 52III)
Show SMILES Nc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1
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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
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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM50585085
PNG
(CHEMBL5080553)
Show SMILES COc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCN2CCN(C)S2(=O)=O)n1
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n/an/a 1.5n/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))		BDBM554458
PNG
(US11332479, Compound 37III)
Show SMILES COc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1
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n/an/a 1.66n/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))		BDBM435711
PNG
(US10570155, Compound 1II | US11332479, Compound 1I...)
Show SMILES CN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C20H21N7O4S/c1-25-9-10-26(32(25,29)30)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-31-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23)
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n/an/a 1.85n/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))		BDBM435711
PNG
(US10570155, Compound 1II | US11332479, Compound 1I...)
Show SMILES CN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C20H21N7O4S/c1-25-9-10-26(32(25,29)30)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-31-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23)
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n/an/a 1.85n/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))		BDBM554459
PNG
(US11332479, Compound 38III)
Show SMILES COc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)n1
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n/an/a 1.89n/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
NT-3 growth factor receptor


(Homo sapiens (Human))		BDBM50092081
PNG
(CHEMBL3582442)
Show SMILES OC1CCN(CC1)c1cc(ccn1)-c1cnc2ccc(nn12)N1CCC[C@@H]1c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H27FN6O/c27-20-4-1-3-18(15-20)22-5-2-12-32(22)25-7-6-24-29-17-23(33(24)30-25)19-8-11-28-26(16-19)31-13-9-21(34)10-14-31/h1,3-4,6-8,11,15-17,21-22,34H,2,5,9-10,12-14H2/t22-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))		BDBM50092132
PNG
(CHEMBL3582440)
Show SMILES OC1CCN(CC1)c1cccc(n1)-c1cnc2ccc(nn12)N1CCC[C@@H]1c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H27FN6O/c27-19-5-1-4-18(16-19)22-7-3-13-32(22)26-10-9-24-28-17-23(33(24)30-26)21-6-2-8-25(29-21)31-14-11-20(34)12-15-31/h1-2,4-6,8-10,16-17,20,22,34H,3,7,11-15H2/t22-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused TRKC (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by lucifer...

ACS Med Chem Lett 6: 562-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00050
BindingDB Entry DOI: 10.7270/Q2TM7CW4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50585095
PNG
(CHEMBL5079413)
Show SMILES CN1CCCN(CCNc2nccc(n2)-c2c(nc3sccn23)-c2cccc(O)c2)S1(=O)=O
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n/an/a 2n/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
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 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human wild type BRAF 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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50585088
PNG
(CHEMBL5073246)
Show SMILES COc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCN2CCCN(C)S2(=O)=O)n1
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n/an/a 2.30n/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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50585085
PNG
(CHEMBL5080553)
Show SMILES COc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCN2CCN(C)S2(=O)=O)n1
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n/an/a 2.5n/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
Epidermal growth factor receptor [696-1022,L858R]


(Homo sapiens (Human))		BDBM50289149
PNG
(GW305074X | GW5074 | US10570155, GW5074 | US113324...)
Show SMILES Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br
Show InChI InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+
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n/an/a 2.58n/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))		BDBM50289149
PNG
(GW305074X | GW5074 | US10570155, GW5074 | US113324...)
Show SMILES Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br
Show InChI InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+
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US Patent
n/an/a 2.58n/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))		BDBM50585088
PNG
(CHEMBL5073246)
Show SMILES COc1cccc(c1)-c1nc2sccn2c1-c1ccnc(NCCN2CCCN(C)S2(=O)=O)n1
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n/an/a 2.60n/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


(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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n/an/a 2.68n/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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n/an/a 2.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human wild type BRAF 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
Epidermal growth factor receptor [696-1022,L858R]


(Homo sapiens (Human))		BDBM435711
PNG
(US10570155, Compound 1II | US11332479, Compound 1I...)
Show SMILES CN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O
Show InChI InChI=1S/C20H21N7O4S/c1-25-9-10-26(32(25,29)30)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-31-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23)
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n/an/a 2.95n/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
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