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Compile Data Set for Download or QSAR

Found 361 hits with Last Name = 'greff' and Initial = 'z'   
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
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50010383
PNG
(CHEMBL3263959)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C36H39FN6O5/c1-24-34(36(45)43(41(24)3)26-9-6-5-7-10-26)35(44)39-25-11-12-31(28(37)21-25)48-30-13-14-38-29-23-33(32(46-4)22-27(29)30)47-20-8-15-42-18-16-40(2)17-19-42/h5-7,9-14,21-23H,8,15-20H2,1-4H3,(H,39,44)
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n/an/a 5n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin)


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM28031
PNG
(BMS-777607 | N-{4-[(2-amino-3-chloropyridin-4-yl)o...)
Show SMILES CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
Show InChI InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)
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n/an/a 7n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50010382
PNG
(CHEMBL3263958)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C35H36FN5O6/c1-23-33(35(43)41(39(23)2)25-8-5-4-6-9-25)34(42)38-24-10-11-30(27(36)20-24)47-29-12-13-37-28-22-32(31(44-3)21-26(28)29)46-17-7-14-40-15-18-45-19-16-40/h4-6,8-13,20-22H,7,14-19H2,1-3H3,(H,38,42)
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n/an/a 7n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15978
PNG
(2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino...)
Show SMILES NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
Show InChI InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
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n/an/a 9n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1alpha1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 16n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Insulin receptor


(Homo sapiens (Human))
BDBM50315887
PNG
((1s,3s)-3-(8-amino-1-(2-phenylquinolin-7-yl)imidaz...)
Show SMILES C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |r,wU:1.1,4.6,wD:1.0,(18.42,-37.26,;17.1,-36.49,;16.31,-37.82,;17.79,-35.11,;16.41,-34.42,;15.72,-35.8,;15.93,-32.97,;16.83,-31.71,;15.91,-30.47,;16.38,-29.01,;15.35,-27.88,;15.81,-26.41,;17.32,-26.08,;17.78,-24.62,;19.27,-24.29,;20.31,-25.42,;19.85,-26.89,;18.35,-27.21,;17.89,-28.68,;21.81,-25.09,;22.85,-26.23,;24.35,-25.9,;24.82,-24.43,;23.77,-23.29,;22.27,-23.63,;14.45,-30.96,;13.11,-30.19,;13.11,-28.65,;11.78,-30.96,;11.78,-32.51,;13.12,-33.28,;14.46,-32.5,)|
Show InChI InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+
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n/an/a 18n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15993
PNG
(2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
Show InChI InChI=1S/C17H14N4O3/c22-12-5-3-4-11(10-12)19-17-18-9-8-15(21-17)20-14-7-2-1-6-13(14)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
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n/an/a 25n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1alpha1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M6J
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15997
PNG
(2-({2-[(3-fluorophenyl)amino]pyrimidin-4-yl}amino)...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 28n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1alpha1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M6J
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013509
PNG
(CHEMBL3263770)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C19H20N4O3S/c1-13-8-9-14(10-16(13)23-27(3,24)25)22-19-11-17(20-12-21-19)15-6-4-5-7-18(15)26-2/h4-12,23H,1-3H3,(H,20,21,22)
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n/an/a 30n/an/an/an/an/an/a



Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin) expressed in HEK293 cells using GST-CTDII as substrate


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50010383
PNG
(CHEMBL3263959)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C36H39FN6O5/c1-24-34(36(45)43(41(24)3)26-9-6-5-7-10-26)35(44)39-25-11-12-31(28(37)21-25)48-30-13-14-38-29-23-33(32(46-4)22-27(29)30)47-20-8-15-42-18-16-40(2)17-19-42/h5-7,9-14,21-23H,8,15-20H2,1-4H3,(H,39,44)
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n/an/a 39n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15993
PNG
(2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
Show InChI InChI=1S/C17H14N4O3/c22-12-5-3-4-11(10-12)19-17-18-9-8-15(21-17)20-14-7-2-1-6-13(14)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
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n/an/a 40n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M6J
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013510
PNG
(CHEMBL3263773)
Show SMILES COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
Show InChI InChI=1S/C18H18N4O3S/c1-25-17-8-3-2-7-15(17)16-10-18(21-12-20-16)22-14-6-4-5-13(9-14)11-26(19,23)24/h2-10,12H,11H2,1H3,(H2,19,23,24)(H,20,21,22)
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n/an/a 44n/an/an/an/an/an/a



Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin) using MBP peptide substrate after 1 hr by FRET-based LANCE assay


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15997
PNG
(2-({2-[(3-fluorophenyl)amino]pyrimidin-4-yl}amino)...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 50n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M6J
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013602
PNG
(CHEMBL3263772)
Show SMILES COc1ccccc1-c1cc(Nc2cccc(c2)S(N)(=O)=O)ncn1
Show InChI InChI=1S/C17H16N4O3S/c1-24-16-8-3-2-7-14(16)15-10-17(20-11-19-15)21-12-5-4-6-13(9-12)25(18,22)23/h2-11H,1H3,(H2,18,22,23)(H,19,20,21)
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n/an/a 52n/an/an/an/an/an/a



Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin) expressed in HEK293 cells using GST-CTDII as substrate


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50010386
PNG
(CHEMBL3263962)
Show SMILES COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(c4)-c4cnn(C)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C34H37FN6O5S/c1-39-13-15-41(16-14-39)12-5-17-45-34-21-30-28(20-33(34)44-3)31(10-11-36-30)46-32-9-8-26(19-29(32)35)38-47(42,43)27-7-4-6-24(18-27)25-22-37-40(2)23-25/h4,6-11,18-23,38H,5,12-17H2,1-3H3
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n/an/a 84n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50010388
PNG
(CHEMBL3263964)
Show SMILES COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(c4)-c4ccsc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C34H35FN4O5S2/c1-38-13-15-39(16-14-38)12-4-17-43-34-22-30-28(21-33(34)42-2)31(9-11-36-30)44-32-8-7-26(20-29(32)35)37-46(40,41)27-6-3-5-24(19-27)25-10-18-45-23-25/h3,5-11,18-23,37H,4,12-17H2,1-2H3
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n/an/a 94n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316285
PNG
(2-Dimethylamino-5-[6-(4-fluoro-2-methoxy-phenyl)-p...)
Show SMILES COc1cc(F)ccc1-c1cc(Nc2ccc(N(C)C)c(c2)C(N)=O)ncn1
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US Patent
n/an/a<100n/an/an/an/an/an/a



VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316189
PNG
((5-(6-(2-methoxyphenyl)pyrimidin-4-ylamino)-2-(4-m...)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(N3CCN(C)CC3)c(CO)c2)ncn1
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316293
PNG
(2-Methoxy-4-[6-(2-methoxy-phenyl)-pyrimidin-4-ylam...)
Show SMILES COc1cc(Nc2cc(ncn2)-c2ccccc2OC)ccc1O
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316301
PNG
(5-[6-(2-Ethoxy-phenyl)-pyrimidin-4- ylamino]-2-met...)
Show SMILES CCOc1ccccc1-c1cc(Nc2ccc(OC)c(c2)C(N)=O)ncn1
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316302
PNG
(5-[6-(2-Ethoxy-4-fluoro-phenyl)- pyrimidin-4-ylami...)
Show SMILES CCOc1cc(F)ccc1-c1cc(Nc2ccc(OC)c(c2)C(N)=O)ncn1
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM7585
PNG
((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316202
PNG
(US9617225, Example 30 | methyl 2-methoxy-5-(6-(2-m...)
Show SMILES COC(=O)c1cc(Nc2cc(ncn2)-c2ccccc2OC)ccc1OC
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316203
PNG
(N-(3-((1H-benzo[d]imidazol-1- yl)methyl)-4-methoxy...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1Cn1cnc2ccccc12
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316204
PNG
(2-methoxy-5-(6-(2- methoxyphenyl)pyrimidin-4- ylam...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1O
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316205
PNG
(2-methoxy-5-(6-(2-methoxyphenyl)pyrimidin-4-ylamin...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1C(=O)NN
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316207
PNG
(N-(3-((dimethylamino)methyl)-4-methoxyphenyl)-6-(2...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1CN(C)C
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316209
PNG
(N-(4-methoxy-3-((methylamino)methyl)phenyl)-6-(2-m...)
Show SMILES CNCc1cc(Nc2cc(ncn2)-c2ccccc2OC)ccc1OC
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316210
PNG
(5-(6-(2-methoxyphenyl)pyrimidin-4-ylamino)-2-(4-me...)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(N3CCN(C)CC3)c(c2)S(N)(=O)=O)ncn1
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316211
PNG
(N-(3-((1H-benzo[d]imidazol-1-yl)methyl)-4-ethoxyph...)
Show SMILES CCOc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1Cn1cnc2ccccc12
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316212
PNG
(N-(3-((1H-benzo[d]imidazol-1-yl)methyl)-4-fluoroph...)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(F)c(Cn3cnc4ccccc34)c2)ncn1
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316217
PNG
(2-methoxy-5-(6-(2- methoxyphenyl)pyrimidin-4- ylam...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1C(N)=O |$;;;;;;HN;;;;;;;;;;;;;;;;;;;$|
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316227
PNG
(N-{2-Methoxy-5-[6-(2-methoxy-phenyl)-pyrimidin-4-y...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1NC=O
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316288
PNG
(US9617225, Example 116 | [6-(2-Methoxy-phenyl)-pyr...)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(OC)c(c2)C2=CCNCC2)ncn1 |t:22|
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316188
PNG
(N-(3-((1H-benzo[d]imidazol-1- yl)methyl)-4-chlorop...)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(Cl)c(Cn3cnc4ccccc34)c2)ncn1
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316182
PNG
((2-methoxy-5-(6-(2-methoxyphenyl) pyrimidin-4-ylam...)
Show SMILES CNS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2OC)ccc1OC
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316181
PNG
(N-(2-methoxy-5-(6-(2-methoxyphenyl)pyrimidin-4-yla...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1NS(C)(=O)=O
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US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316179
PNG
(2-chloro-5-(6-(2-methoxyphenyl)pyrimidin-4-ylamino...)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(Cl)c(c2)C(=O)NN)ncn1
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US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316176
PNG
(N-(2-methoxy-5-(6-(2-methoxyphenyl)pyrimidin-4-yla...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1CNS(C)(=O)=O
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US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM316174
PNG
(N-(3-((1H-benzo[d]imidazol-1-yl)methyl)-4-(4-methy...)
Show SMILES COc1ccccc1-c1cc(Nc2ccc(N3CCN(C)CC3)c(Cn3cnc4ccccc34)c2)ncn1
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VIROSTATICS SRL

US Patent




US Patent US9617225 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HK6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013507
PNG
(CHEMBL3263769)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2cccc(N)c2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C18H19N5O2S/c1-12-6-7-15(9-16(12)23-26(2,24)25)22-18-10-17(20-11-21-18)13-4-3-5-14(19)8-13/h3-11,23H,19H2,1-2H3,(H,20,21,22)
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n/an/a 129n/an/an/an/an/an/a



Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin)


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013492
PNG
(CHEMBL3264159)
Show SMILES CCCP(O)(=O)Cc1cccc(Nc2cc(ncn2)-c2ccccc2OCc2ccccc2)c1
Show InChI InChI=1S/C27H28N3O3P/c1-2-15-34(31,32)19-22-11-8-12-23(16-22)30-27-17-25(28-20-29-27)24-13-6-7-14-26(24)33-18-21-9-4-3-5-10-21/h3-14,16-17,20H,2,15,18-19H2,1H3,(H,31,32)(H,28,29,30)
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Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013483
PNG
(CHEMBL3264150)
Show SMILES CCCP(=O)(Cc1cccc(Nc2cc(ncn2)-c2ccccc2OCc2ccccc2)c1)OCC
Show InChI InChI=1S/C29H32N3O3P/c1-3-17-36(33,35-4-2)21-24-13-10-14-25(18-24)32-29-19-27(30-22-31-29)26-15-8-9-16-28(26)34-20-23-11-6-5-7-12-23/h5-16,18-19,22H,3-4,17,20-21H2,1-2H3,(H,30,31,32)
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Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013491
PNG
(CHEMBL3264158)
Show SMILES CCP(O)(=O)Cc1cccc(Nc2cc(ncn2)-c2ccccc2OCc2ccccc2)c1
Show InChI InChI=1S/C26H26N3O3P/c1-2-33(30,31)18-21-11-8-12-22(15-21)29-26-16-24(27-19-28-26)23-13-6-7-14-25(23)32-17-20-9-4-3-5-10-20/h3-16,19H,2,17-18H2,1H3,(H,30,31)(H,27,28,29)
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Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50010387
PNG
(CHEMBL3263963)
Show SMILES COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(c4)-c4ccoc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C34H35FN4O6S/c1-38-13-15-39(16-14-38)12-4-17-44-34-22-30-28(21-33(34)42-2)31(9-11-36-30)45-32-8-7-26(20-29(32)35)37-46(40,41)27-6-3-5-24(19-27)25-10-18-43-23-25/h3,5-11,18-23,37H,4,12-17H2,1-2H3
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n/an/a 168n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substrate by Transcreener assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013508
PNG
(CHEMBL3263771)
Show SMILES COc1ccccc1-c1cc(Nc2cccc(NS(N)(=O)=O)c2)ncn1
Show InChI InChI=1S/C17H17N5O3S/c1-25-16-8-3-2-7-14(16)15-10-17(20-11-19-15)21-12-5-4-6-13(9-12)22-26(18,23)24/h2-11,22H,1H3,(H2,18,23,24)(H,19,20,21)
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n/an/a 170n/an/an/an/an/an/a



Vichem Chemie Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CycT1 (unknown origin)


J Med Chem 57: 3939-65 (2014)


Article DOI: 10.1021/jm401742r
BindingDB Entry DOI: 10.7270/Q28C9XRB
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50010382
PNG
(CHEMBL3263958)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C35H36FN5O6/c1-23-33(35(43)41(39(23)2)25-8-5-4-6-9-25)34(42)38-24-10-11-30(27(36)20-24)47-29-12-13-37-28-22-32(31(44-3)21-26(28)29)46-17-7-14-40-15-18-45-19-16-40/h4-6,8-13,20-22H,7,14-19H2,1-3H3,(H,38,42)
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n/an/a 170n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay


ACS Med Chem Lett 5: 298-303 (2014)


Article DOI: 10.1021/ml4003309
BindingDB Entry DOI: 10.7270/Q2HD7X6X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15978
PNG
(2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino...)
Show SMILES NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
Show InChI InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
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n/an/a 170n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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