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Compile Data Set for Download or QSAR

Found 256 hits with Last Name = 'orfi' and Initial = 'l'   
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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Membrane Research Group of the Hungarian Academy of Sciences

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: efflux of Hoechst33342 in BCRP-expressing Sf9 cells


Mol Pharmacol 65: 1485-95 (2004)


Article DOI: 10.1124/mol.65.6.1485
BindingDB Entry DOI: 10.7270/Q20V8F2J
More data for this
Ligand-Target Pair
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))
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
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)
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
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50168247
PNG
(2,3-Di-thiophen-2-yl-benzo[g]quinoxaline-7-carboxy...)
Show SMILES OC(=O)c1ccc2cc3nc(-c4cccs4)c(nc3cc2c1)-c1cccs1
Show InChI InChI=1S/C21H12N2O2S2/c24-21(25)13-6-5-12-10-15-16(11-14(12)9-13)23-20(18-4-2-8-27-18)19(22-15)17-3-1-7-26-17/h1-11H,(H,24,25)
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n/an/a 40n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO using 5'-[gamma-33P]-triphosphate


Bioorg Med Chem Lett 15: 3241-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.064
BindingDB Entry DOI: 10.7270/Q2W37VVX
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 (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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n/an/a 142n/an/an/an/an/an/a



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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n/an/a 143n/an/an/an/an/an/a



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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n/an/a 163n/an/an/an/an/an/a



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
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
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
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)
NADPH oxidase 4


(Homo sapiens (Human))
BDBM50326495
PNG
(2,3,8,9-tetrahydroxy-5-(2-hydroxy-5-nitrobenzyl)ph...)
Show SMILES Oc1ccc(cc1Cn1c2cc(O)c(O)cc2c2cc(O)c(O)cc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C20H14N2O8/c23-15-2-1-10(22(29)30)3-9(15)8-21-14-7-19(27)17(25)5-12(14)11-4-16(24)18(26)6-13(11)20(21)28/h1-7,23-27H,8H2
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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 NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay


J Med Chem 53: 6758-62 (2010)


Article DOI: 10.1021/jm1004368
BindingDB Entry DOI: 10.7270/Q2F18ZZ5
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013487
PNG
(CHEMBL3264154)
Show SMILES CCCP(=O)(Cc1cccc(Nc2cc(ncn2)-c2ccc(F)cc2OC)c1)OCC
Show InChI InChI=1S/C23H27FN3O3P/c1-4-11-31(28,30-5-2)15-17-7-6-8-19(12-17)27-23-14-21(25-16-26-23)20-10-9-18(24)13-22(20)29-3/h6-10,12-14,16H,4-5,11,15H2,1-3H3,(H,25,26,27)
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n/an/a 186n/an/an/an/an/an/a



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))
BDBM50013437
PNG
(CHEMBL3264107)
Show SMILES CCOP(=O)(CC)Cc1cccc(Nc2cc(ncn2)-c2ccccc2OC)c1
Show InChI InChI=1S/C22H26N3O3P/c1-4-28-29(26,5-2)15-17-9-8-10-18(13-17)25-22-14-20(23-16-24-22)19-11-6-7-12-21(19)27-3/h6-14,16H,4-5,15H2,1-3H3,(H,23,24,25)
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n/an/a 197n/an/an/an/an/an/a



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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM4566
PNG
(4-anilinoquinazoline deriv. 1 | CHEMBL91867 | N-{4...)
Show SMILES CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
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n/an/a 200n/an/an/an/an/an/a



Membrane Research Group of the Hungarian Academy of Sciences

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: efflux of Hoechst33342 in BCRP-expressing Sf9 cells


Mol Pharmacol 65: 1485-95 (2004)


Article DOI: 10.1124/mol.65.6.1485
BindingDB Entry DOI: 10.7270/Q20V8F2J
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013481
PNG
(CHEMBL3264148)
Show SMILES CCCP(=O)(Cc1cccc(Nc2cc(ncn2)-c2ccccc2OC(C)C)c1)OCC
Show InChI InChI=1S/C25H32N3O3P/c1-5-14-32(29,30-6-2)17-20-10-9-11-21(15-20)28-25-16-23(26-18-27-25)22-12-7-8-13-24(22)31-19(3)4/h7-13,15-16,18-19H,5-6,14,17H2,1-4H3,(H,26,27,28)
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n/an/a 210n/an/an/an/an/an/a



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))
BDBM50013490
PNG
(CHEMBL3264157)
Show SMILES CCOP(=O)(CC)Cc1cccc(Nc2cc(ncn2)-c2ccccc2OCc2ccccc2)c1
Show InChI InChI=1S/C28H30N3O3P/c1-3-34-35(32,4-2)20-23-13-10-14-24(17-23)31-28-18-26(29-21-30-28)25-15-8-9-16-27(25)33-19-22-11-6-5-7-12-22/h5-18,21H,3-4,19-20H2,1-2H3,(H,29,30,31)
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n/an/a 212n/an/an/an/an/an/a



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
NADPH oxidase 4


(Homo sapiens (Human))
BDBM50326485
PNG
(CHEMBL1243033 | N-4-(3-Amino-phenyl)-benzo[4,5]thi...)
Show SMILES Nc1cccc(Nc2ncnc3c4cc(N)ccc4sc23)c1
Show InChI InChI=1S/C16H13N5S/c17-9-2-1-3-11(6-9)21-16-15-14(19-8-20-16)12-7-10(18)4-5-13(12)22-15/h1-8H,17-18H2,(H,19,20,21)
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Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay


J Med Chem 53: 6758-62 (2010)


Article DOI: 10.1021/jm1004368
BindingDB Entry DOI: 10.7270/Q2F18ZZ5
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013480
PNG
(CHEMBL3264147)
Show SMILES CCCOc1ccccc1-c1cc(Nc2cccc(CP(=O)(CCC)OCC)c2)ncn1
Show InChI InChI=1S/C25H32N3O3P/c1-4-14-30-24-13-8-7-12-22(24)23-17-25(27-19-26-23)28-21-11-9-10-20(16-21)18-32(29,15-5-2)31-6-3/h7-13,16-17,19H,4-6,14-15,18H2,1-3H3,(H,26,27,28)
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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))
BDBM50013479
PNG
(CHEMBL3264146)
Show SMILES CCCP(=O)(Cc1cccc(Nc2cc(ncn2)-c2ccccc2OCC)c1)OCC
Show InChI InChI=1S/C24H30N3O3P/c1-4-14-31(28,30-6-3)17-19-10-9-11-20(15-19)27-24-16-22(25-18-26-24)21-12-7-8-13-23(21)29-5-2/h7-13,15-16,18H,4-6,14,17H2,1-3H3,(H,25,26,27)
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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
NADPH oxidase 4


(Homo sapiens (Human))
BDBM50326494
PNG
(2,3,8,9-tetrahydroxy-5-(3-nitrobenzyl)phenanthridi...)
Show SMILES Oc1cc2n(Cc3cccc(c3)[N+]([O-])=O)c(=O)c3cc(O)c(O)cc3c2cc1O
Show InChI InChI=1S/C20H14N2O7/c23-16-5-12-13-6-17(24)19(26)8-15(13)21(20(27)14(12)7-18(16)25)9-10-2-1-3-11(4-10)22(28)29/h1-8,23-26H,9H2
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n/an/a 260n/an/an/an/an/an/a



Vichem Chemie Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay


J Med Chem 53: 6758-62 (2010)


Article DOI: 10.1021/jm1004368
BindingDB Entry DOI: 10.7270/Q2F18ZZ5
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013456
PNG
(CHEMBL3264124)
Show SMILES CCCP(O)(=O)Cc1cccc(Nc2cc(ncn2)-c2ccccc2OC)c1
Show InChI InChI=1S/C21H24N3O3P/c1-3-11-28(25,26)14-16-7-6-8-17(12-16)24-21-13-19(22-15-23-21)18-9-4-5-10-20(18)27-2/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,25,26)(H,22,23,24)
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n/an/a 261n/an/an/an/an/an/a



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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50396483
PNG
(PLX-4032 | RG 7204 | Ro 5185426 | US9388165, Refer...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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n/an/a 280n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after...


Eur J Med Chem 108: 623-43 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60QX5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013438
PNG
(CHEMBL3264108)
Show SMILES CCCP(=O)(Cc1cccc(Nc2cc(ncn2)-c2ccccc2OC)c1)OCC
Show InChI InChI=1S/C23H28N3O3P/c1-4-13-30(27,29-5-2)16-18-9-8-10-19(14-18)26-23-15-21(24-17-25-23)20-11-6-7-12-22(20)28-3/h6-12,14-15,17H,4-5,13,16H2,1-3H3,(H,24,25,26)
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n/an/a 296n/an/an/an/an/an/a



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))
BDBM50013443
PNG
(CHEMBL3264113)
Show SMILES CCOP(=O)(CC)Cc1cccc(Nc2cc(ncn2)-c2cccc(N)c2)c1
Show InChI InChI=1S/C21H25N4O2P/c1-3-27-28(26,4-2)14-16-7-5-10-19(11-16)25-21-13-20(23-15-24-21)17-8-6-9-18(22)12-17/h5-13,15H,3-4,14,22H2,1-2H3,(H,23,24,25)
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n/an/a 327n/an/an/an/an/an/a



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))
BDBM50013598
PNG
(CHEMBL3263805)
Show SMILES CCOP(=O)(Cc1cccc(Nc2cc(ncn2)-c2cccc(N)c2)c1)OCC
Show InChI InChI=1S/C21H25N4O3P/c1-3-27-29(26,28-4-2)14-16-7-5-10-19(11-16)25-21-13-20(23-15-24-21)17-8-6-9-18(22)12-17/h5-13,15H,3-4,14,22H2,1-2H3,(H,23,24,25)
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n/an/a 332n/an/an/an/an/an/a



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))
BDBM50013595
PNG
(CHEMBL3263802)
Show SMILES CCOP(=O)(Cc1cccc(Nc2cc(ncn2)-c2ccccc2OC)c1)OCC
Show InChI InChI=1S/C22H26N3O4P/c1-4-28-30(26,29-5-2)15-17-9-8-10-18(13-17)25-22-14-20(23-16-24-22)19-11-6-7-12-21(19)27-3/h6-14,16H,4-5,15H2,1-3H3,(H,23,24,25)
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n/an/a 333n/an/an/an/an/an/a



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))
BDBM50013455
PNG
(CHEMBL3264123)
Show SMILES CCOP(=O)(CC)Cc1cc(Nc2cc(ncn2)-c2cccc(N)c2)ccc1C
Show InChI InChI=1S/C22H27N4O2P/c1-4-28-29(27,5-2)14-18-12-20(10-9-16(18)3)26-22-13-21(24-15-25-22)17-7-6-8-19(23)11-17/h6-13,15H,4-5,14,23H2,1-3H3,(H,24,25,26)
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n/an/a 346n/an/an/an/an/an/a



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))
BDBM50013586
PNG
(CHEMBL3263793)
Show SMILES CCOP(=O)(CC)Oc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1
Show InChI InChI=1S/C21H24N3O4P/c1-4-27-29(25,5-2)28-17-12-10-16(11-13-17)24-21-14-19(22-15-23-21)18-8-6-7-9-20(18)26-3/h6-15H,4-5H2,1-3H3,(H,22,23,24)
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n/an/a 360n/an/an/an/an/an/a



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))
BDBM50013453
PNG
(CHEMBL3264121)
Show SMILES CCOP(=O)(CC)Cc1cc(Nc2cc(ncn2)-c2ccccc2OC)ccc1C
Show InChI InChI=1S/C23H28N3O3P/c1-5-29-30(27,6-2)15-18-13-19(12-11-17(18)3)26-23-14-21(24-16-25-23)20-9-7-8-10-22(20)28-4/h7-14,16H,5-6,15H2,1-4H3,(H,24,25,26)
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n/an/a 366n/an/an/an/an/an/a



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
Hepatocyte 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 398n/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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 400n/an/an/an/an/an/a



Membrane Research Group of the Hungarian Academy of Sciences

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: efflux of Hoechst33342 in BCRP-expressing Sf9 cells


Mol Pharmacol 65: 1485-95 (2004)


Article DOI: 10.1124/mol.65.6.1485
BindingDB Entry DOI: 10.7270/Q20V8F2J
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50013577
PNG
(CHEMBL3263784)
Show SMILES CCOP(=O)(CC)Oc1cccc(Nc2cc(ncn2)-c2ccccc2OC)c1
Show InChI InChI=1S/C21H24N3O4P/c1-4-27-29(25,5-2)28-17-10-8-9-16(13-17)24-21-14-19(22-15-23-21)18-11-6-7-12-20(18)26-3/h6-15H,4-5H2,1-3H3,(H,22,23,24)
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n/an/a 400n/an/an/an/an/an/a



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))
BDBM50013587
PNG
(CHEMBL3263794)
Show SMILES CCCP(=O)(OC(C)C)Oc1ccc(Nc2cc(ncn2)-c2ccccc2OC)cc1
Show InChI InChI=1S/C23H28N3O4P/c1-5-14-31(27,29-17(2)3)30-19-12-10-18(11-13-19)26-23-15-21(24-16-25-23)20-8-6-7-9-22(20)28-4/h6-13,15-17H,5,14H2,1-4H3,(H,24,25,26)
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n/an/a 407n/an/an/an/an/an/a



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
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