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Compile Data Set for Download or QSAR

Found 26 hits with Last Name = 'choi' and Initial = 'si'   
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))
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)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563431
PNG
(CHEMBL4793723)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(F)c(O)c1)-c1ccccc1
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
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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n/an/a 4n/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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50563437
PNG
(Arry-614 | Pexmetinib)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1cc(F)ccc1Oc1ccc2n(CCO)ncc2c1)C(C)(C)C
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563432
PNG
(CHEMBL4797100)
Show SMILES Oc1cc(ccc1Cl)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2ccccc2)n1)-c1ccccc1
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n/an/a 4.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563427
PNG
(CHEMBL4758203)
Show SMILES Oc1cc(ccc1F)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2ccccc2)n1)-c1ccccc1
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50173609
PNG
(CHEMBL363648 | D3RKN_11 | N-[4-(2-Ethyl-4-m-tolyl-...)
Show SMILES CCc1nc(c(s1)-c1ccnc(NC(=O)c2ccccc2)c1)-c1cccc(C)c1
Show InChI InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
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n/an/a 7.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (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)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563436
PNG
(CHEMBL4741154)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(Cl)c(O)c1)-c1ccccc1
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n/an/a 7.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563435
PNG
(CHEMBL4763666)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(Cl)c(O)c1)-c1ccccc1
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563430
PNG
(CHEMBL4779919)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(F)c(O)c1)-c1ccccc1
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n/an/a 8.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563434
PNG
(CHEMBL4795144)
Show SMILES Oc1cc(ccc1Cl)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2cccc(F)c2)n1)-c1ccccc1
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563433
PNG
(CHEMBL4756408)
Show SMILES Oc1cc(ccc1Cl)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Br)cc2)n1)-c1ccccc1
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563428
PNG
(CHEMBL4755378)
Show SMILES Oc1cc(ccc1F)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Br)cc2)n1)-c1ccccc1
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n/an/a 26n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50563429
PNG
(CHEMBL4794140)
Show SMILES Oc1cc(ccc1F)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2cccc(F)c2)n1)-c1ccccc1
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n/an/a 30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
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 32n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50552567
PNG
(CHEMBL4779114)
Show SMILES Oc1ccc(cc1)S(=O)(=O)NCCNc1cc(ccn1)-c1[nH]c(nc1-c1cccc(O)c1)-c1ccccc1
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n/an/a 32n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF V600E mutant (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by HotSpot kinase ass...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190 | US10865384, Compound SB2...)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 50n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50563431
PNG
(CHEMBL4793723)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(F)c(O)c1)-c1ccccc1
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n/an/a 85n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50230001
PNG
(4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazo...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)
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n/an/a 89n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50563429
PNG
(CHEMBL4794140)
Show SMILES Oc1cc(ccc1F)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2cccc(F)c2)n1)-c1ccccc1
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n/an/a 140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50563430
PNG
(CHEMBL4779919)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)-c1[nH]c(nc1-c1ccc(F)c(O)c1)-c1ccccc1
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n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50563427
PNG
(CHEMBL4758203)
Show SMILES Oc1cc(ccc1F)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2ccccc2)n1)-c1ccccc1
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n/an/a 210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50563428
PNG
(CHEMBL4755378)
Show SMILES Oc1cc(ccc1F)-c1nc([nH]c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(Br)cc2)n1)-c1ccccc1
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n/an/a 330n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
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PubMed
n/an/a 500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50563438
PNG
(CHEMBL4798964)
Show SMILES COc1ncc(cn1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50142887
PNG
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)
Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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Article
PubMed
n/an/a 4.23E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113277
BindingDB Entry DOI: 10.7270/Q2VX0M8Q
More data for this
Ligand-Target Pair