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Compile Data Set for Download or QSAR

Found 45 hits with Last Name = 'shin' and Initial = 'sc'   
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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50085415
PNG
(3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-d...)
Show SMILES Oc1c(Br)cc(\C=C2/C(=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 7.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50085415
PNG
(3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-d...)
Show SMILES Oc1c(Br)cc(\C=C2/C(=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 7.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50085415
PNG
(3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-d...)
Show SMILES Oc1c(Br)cc(\C=C2/C(=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 13n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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n/an/a 29n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207416
PNG
(CHEMBL3891745)
Show SMILES COc1c(C)cnc(Cn2cc(Cc3ccccc3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C22H22ClN5O/c1-13-10-25-17(14(2)19(13)29-3)12-28-11-16(9-15-7-5-4-6-8-15)18-20(23)26-22(24)27-21(18)28/h4-8,10-11H,9,12H2,1-3H3,(H2,24,26,27)
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n/an/a 36n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207419
PNG
(CHEMBL3940517)
Show SMILES COc1c(C)cnc(Cn2cc(Cc3ccc(Cl)cc3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C22H21Cl2N5O/c1-12-9-26-17(13(2)19(12)30-3)11-29-10-15(8-14-4-6-16(23)7-5-14)18-20(24)27-22(25)28-21(18)29/h4-7,9-10H,8,11H2,1-3H3,(H2,25,27,28)
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n/an/a 48n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 51n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207421
PNG
(CHEMBL3910684)
Show SMILES COc1c(C)cnc(Cn2cc(Cc3cccc(C)c3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C23H24ClN5O/c1-13-6-5-7-16(8-13)9-17-11-29(22-19(17)21(24)27-23(25)28-22)12-18-15(3)20(30-4)14(2)10-26-18/h5-8,10-11H,9,12H2,1-4H3,(H2,25,27,28)
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n/an/a 51n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 56n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207414
PNG
(CHEMBL3929614)
Show SMILES COc1c(C)cnc(Cn2cc(Cc3ccc(C)cc3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C23H24ClN5O/c1-13-5-7-16(8-6-13)9-17-11-29(22-19(17)21(24)27-23(25)28-22)12-18-15(3)20(30-4)14(2)10-26-18/h5-8,10-11H,9,12H2,1-4H3,(H2,25,27,28)
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n/an/a 58n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207418
PNG
(CHEMBL3922135)
Show SMILES COc1cc(Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)ccc1Br
Show InChI InChI=1S/C23H23BrClN5O2/c1-12-9-27-17(13(2)20(12)32-4)11-30-10-15(19-21(25)28-23(26)29-22(19)30)7-14-5-6-16(24)18(8-14)31-3/h5-6,8-10H,7,11H2,1-4H3,(H2,26,28,29)
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n/an/a 79n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207420
PNG
(CHEMBL3901656)
Show SMILES COc1ccc(Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)cc1
Show InChI InChI=1S/C23H24ClN5O2/c1-13-10-26-18(14(2)20(13)31-4)12-29-11-16(9-15-5-7-17(30-3)8-6-15)19-21(24)27-23(25)28-22(19)29/h5-8,10-11H,9,12H2,1-4H3,(H2,25,27,28)
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n/an/a 94n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50556317
PNG
(CHEMBL4795732)
Show SMILES CCN1CCN(CC1)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc(Nc2ccc3c(OC)cccc3n2)c1
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n/an/a 229n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50554673
PNG
(CHEMBL4760204)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O |r|
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n/an/a 230n/an/an/an/an/an/a


TBA

Assay Description
Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01451
BindingDB Entry DOI: 10.7270/Q2W38105
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50556315
PNG
(CHEMBL4745330)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(c4)C(F)(F)F)c3)ccc12
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n/an/a 370n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50556319
PNG
(CHEMBL4800457)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)c3)ccc12
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TBA

Assay Description
Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM50556317
PNG
(CHEMBL4795732)
Show SMILES CCN1CCN(CC1)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc(Nc2ccc3c(OC)cccc3n2)c1
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n/an/a 538n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DDR1 using KKSRGDYMTMQIG as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50556318
PNG
(CHEMBL4781021)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)N4CCOCC4)c3)ccc12
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n/an/a 616n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207415
PNG
(CHEMBL3958985)
Show SMILES Nc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3cc4OCOc4cc3Br)c2n1
Show InChI InChI=1S/C21H16BrClN4O2/c22-15-8-17-16(28-11-29-17)7-13(15)9-27-10-14(6-12-4-2-1-3-5-12)18-19(23)25-21(24)26-20(18)27/h1-5,7-8,10H,6,9,11H2,(H2,24,25,26)
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n/an/a 650n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207417
PNG
(CHEMBL3922571)
Show SMILES Nc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3cc4OCOc4cc3I)c2n1
Show InChI InChI=1S/C21H16ClIN4O2/c22-19-18-14(6-12-4-2-1-3-5-12)10-27(20(18)26-21(24)25-19)9-13-7-16-17(8-15(13)23)29-11-28-16/h1-5,7-8,10H,6,9,11H2,(H2,24,25,26)
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n/an/a 750n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556317
PNG
(CHEMBL4795732)
Show SMILES CCN1CCN(CC1)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc(Nc2ccc3c(OC)cccc3n2)c1
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n/an/a 888n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556319
PNG
(CHEMBL4800457)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)c3)ccc12
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50556316
PNG
(CHEMBL4743339)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCOCC5)c(c4)C(F)(F)F)c3)ccc12
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n/an/a 1.44E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556315
PNG
(CHEMBL4745330)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(c4)C(F)(F)F)c3)ccc12
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n/an/a 1.46E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556318
PNG
(CHEMBL4781021)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)N4CCOCC4)c3)ccc12
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n/an/a 1.49E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50556317
PNG
(CHEMBL4795732)
Show SMILES CCN1CCN(CC1)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc(Nc2ccc3c(OC)cccc3n2)c1
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n/an/a 1.67E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TRKA using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
High affinity nerve 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 1.67E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TRKA using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556317
PNG
(CHEMBL4795732)
Show SMILES CCN1CCN(CC1)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc(Nc2ccc3c(OC)cccc3n2)c1
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n/an/a 2.23E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM50556315
PNG
(CHEMBL4745330)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(c4)C(F)(F)F)c3)ccc12
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n/an/a 2.25E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DDR1 using KKSRGDYMTMQIG as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(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 2.89E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DDR1 using KKSRGDYMTMQIG as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556315
PNG
(CHEMBL4745330)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(c4)C(F)(F)F)c3)ccc12
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n/an/a 2.94E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556316
PNG
(CHEMBL4743339)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCOCC5)c(c4)C(F)(F)F)c3)ccc12
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n/an/a 4.57E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50556314
PNG
(CHEMBL4782569)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)c3)ccc12
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n/an/a 4.79E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556318
PNG
(CHEMBL4781021)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)N4CCOCC4)c3)ccc12
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n/an/a 5.87E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50207422
PNG
(CHEMBL3966260)
Show SMILES COc1c(C)cnc(Cn2cc(Cc3cccc(c3)C(F)(F)F)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C23H21ClF3N5O/c1-12-9-29-17(13(2)19(12)33-3)11-32-10-15(18-20(24)30-22(28)31-21(18)32)7-14-5-4-6-16(8-14)23(25,26)27/h4-6,8-10H,7,11H2,1-3H3,(H2,28,30,31)
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n/an/a 8.70E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556319
PNG
(CHEMBL4800457)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)c3)ccc12
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n/an/a 9.28E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556314
PNG
(CHEMBL4782569)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)c3)ccc12
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n/an/a 9.45E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50554676
PNG
(CHEMBL4788427)
Show SMILES [#6]-[#7]-c1ccc(cc1)-[#6](=O)-[#7]-[#6]-[#6]-n1cc(\[#6]=[#6]-2\[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]-2=O)c(n1)-c1ccccc1
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n/an/a 1.64E+4n/an/an/an/an/an/a


TBA

Assay Description
Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01451
BindingDB Entry DOI: 10.7270/Q2W38105
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50554672
PNG
(CHEMBL4758139)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(O)=O |r|
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n/an/a 2.90E+4n/an/an/an/an/an/a


TBA

Assay Description
Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01451
BindingDB Entry DOI: 10.7270/Q2W38105
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50554674
PNG
(CHEMBL4777323)
Show SMILES O=[#6]-1-[#7]-[#6](=O)\[#6](=[#6]/c2cn(nc2-c2ccccc2)-c2ccccc2)-[#6](=O)-[#7]-1
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n/an/a 3.22E+4n/an/an/an/an/an/a


TBA

Assay Description
Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01451
BindingDB Entry DOI: 10.7270/Q2W38105
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50556315
PNG
(CHEMBL4745330)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(c4)C(F)(F)F)c3)ccc12
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n/an/a 3.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TRKA using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556316
PNG
(CHEMBL4743339)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCOCC5)c(c4)C(F)(F)F)c3)ccc12
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n/an/a 4.09E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50554675
PNG
(CHEMBL4792348)
Show SMILES O=[#6]-1-[#7]-[#6](=O)\[#6](=[#6]/c2cn(-[#6]-c3ccccc3)nc2-c2ccccc2)-[#6](=O)-[#7]-1
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n/an/a 5.27E+4n/an/an/an/an/an/a


TBA

Assay Description
Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01451
BindingDB Entry DOI: 10.7270/Q2W38105
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50554677
PNG
(CHEMBL4765111)
Show SMILES O=[#6]-1-[#7]-[#6](=O)\[#6](=[#6]\c2cn(-[#6]-[#6]-[#7]-3-[#6]-[#6]-[#8]-[#6]-[#6]-3)nc2-c2ccccc2)-[#6](=O)-[#7]-1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.10E+4n/an/an/an/an/an/a


TBA

Assay Description
Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01451
BindingDB Entry DOI: 10.7270/Q2W38105
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50556314
PNG
(CHEMBL4782569)
Show SMILES COc1cccc2nc(Nc3cccc(NC(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)c3)ccc12
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRAF using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112756
BindingDB Entry DOI: 10.7270/Q2BP06GC
More data for this
Ligand-Target Pair