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Compile Data Set for Download or QSAR

Found 23 hits of ec50 data for polymerid = 50006582,50006708,50006709,50006900,50006937,50006938,7093,7239   
Target
(Institution)
LigandTarget
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
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150818
PNG
(CHEMBL3774575)
Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3
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n/an/an/an/a 50n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150820
PNG
(CHEMBL3774933)
Show SMILES CCCOc1cc(OCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3
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n/an/an/an/a 59n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150822
PNG
(CHEMBL3775348)
Show SMILES CCCOc1cc(OCCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C27H36N6O6S/c1-5-10-37-19-12-20(38-11-8-6-7-9-28)14-21(13-19)39-25-16-24-23(32(3)27(34)33(24)4)15-22(25)30-40(35,36)26-17-31(2)18-29-26/h12-18,30H,5-11,28H2,1-4H3
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n/an/an/an/a 110n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150821
PNG
(CHEMBL3775251)
Show SMILES CCCOc1cc(OCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C26H34N6O6S/c1-5-9-36-18-11-19(37-10-7-6-8-27)13-20(12-18)38-24-15-23-22(31(3)26(33)32(23)4)14-21(24)29-39(34,35)25-16-30(2)17-28-25/h11-17,29H,5-10,27H2,1-4H3
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n/an/an/an/a 120n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150819
PNG
(CHEMBL3774542)
Show SMILES CCCOc1cc(OCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C29H36N4O8S/c1-6-11-39-19-13-20(40-12-7-10-30)15-21(14-19)41-27-18-25-24(32(2)29(34)33(25)3)17-23(27)31-42(35,36)22-8-9-26(37-4)28(16-22)38-5/h8-9,13-18,31H,6-7,10-12,30H2,1-5H3
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n/an/an/an/a 120n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150756
PNG
(CHEMBL3774766)
Show SMILES CCCOc1cc(OCCCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C32H42N4O8S/c1-6-14-42-22-16-23(43-15-10-8-7-9-13-33)18-24(17-22)44-30-21-28-27(35(2)32(37)36(28)3)20-26(30)34-45(38,39)25-11-12-29(40-4)31(19-25)41-5/h11-12,16-21,34H,6-10,13-15,33H2,1-5H3
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n/an/an/an/a 170n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150758
PNG
(CHEMBL3775901)
Show SMILES CCCOc1cc(OCCCCCCN)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C28H38N6O6S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-29)15-22(14-20)40-26-17-25-24(33(3)28(35)34(25)4)16-23(26)31-41(36,37)27-18-32(2)19-30-27/h13-19,31H,5-12,29H2,1-4H3
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n/an/an/an/a 170n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150812
PNG
(CHEMBL3775853)
Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C26H29N3O7S/c1-6-12-35-17-8-7-9-18(13-17)36-24-16-22-21(28(2)26(30)29(22)3)15-20(24)27-37(31,32)19-10-11-23(33-4)25(14-19)34-5/h7-11,13-16,27H,6,12H2,1-5H3
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n/an/an/an/a 830n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150811
PNG
(CHEMBL3775073)
Show SMILES CCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1
Show InChI InChI=1S/C23H27N5O5S/c1-6-10-32-16-8-7-9-17(11-16)33-21-13-20-19(27(4)23(29)28(20)5)12-18(21)25-34(30,31)22-14-26(3)15(2)24-22/h7-9,11-14,25H,6,10H2,1-5H3
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n/an/an/an/a 950n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150808
PNG
(CHEMBL3774507)
Show SMILES CC(C)COc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1
Show InChI InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150757
PNG
(CHEMBL3774770)
Show SMILES CCCOc1cc(OCCCCCCO)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C28H37N5O7S/c1-5-11-38-20-13-21(39-12-9-7-6-8-10-34)15-22(14-20)40-26-17-25-24(32(3)28(35)33(25)4)16-23(26)30-41(36,37)27-18-31(2)19-29-27/h13-19,30,34H,5-12H2,1-4H3
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n/an/an/an/a 1.80E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150761
PNG
(CHEMBL3775689)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCC2CCOC2)c1
Show InChI InChI=1/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3
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n/an/an/an/a 1.90E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150813
PNG
(CHEMBL3774653)
Show SMILES CCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1
Show InChI InChI=1S/C22H25N5O5S/c1-6-31-15-8-7-9-16(10-15)32-20-12-19-18(26(4)22(28)27(19)5)11-17(20)24-33(29,30)21-13-25(3)14(2)23-21/h7-13,24H,6H2,1-5H3
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n/an/an/an/a 2.30E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150796
PNG
(CHEMBL3774529)
Show SMILES COCCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1
Show InChI InChI=1S/C24H29N5O6S/c1-16-25-23(15-27(16)2)36(31,32)26-19-13-20-21(29(4)24(30)28(20)3)14-22(19)35-18-9-6-8-17(12-18)34-11-7-10-33-5/h6,8-9,12-15,26H,7,10-11H2,1-5H3
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n/an/an/an/a 2.70E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150803
PNG
(CHEMBL3774452)
Show SMILES CCCCOc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1
Show InChI InChI=1S/C24H29N5O5S/c1-6-7-11-33-17-9-8-10-18(12-17)34-22-14-21-20(28(4)24(30)29(21)5)13-19(22)26-35(31,32)23-15-27(3)16(2)25-23/h8-10,12-15,26H,6-7,11H2,1-5H3
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n/an/an/an/a 3.00E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150760
PNG
(CHEMBL3774883)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCCCCN(C)C)c1
Show InChI InChI=1S/C29H36N4O7S/c1-31(2)14-7-8-15-39-20-10-9-11-21(16-20)40-27-19-25-24(32(3)29(34)33(25)4)18-23(27)30-41(35,36)22-12-13-26(37-5)28(17-22)38-6/h9-13,16-19,30H,7-8,14-15H2,1-6H3
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n/an/an/an/a 3.20E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150815
PNG
(CHEMBL3775263)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3
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n/an/an/an/a 3.90E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150814
PNG
(CHEMBL3775640)
Show SMILES Cc1nc(cn1C)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C27H27N5O5S/c1-18-28-26(16-30(18)2)38(34,35)29-22-14-23-24(32(4)27(33)31(23)3)15-25(22)37-21-12-8-11-20(13-21)36-17-19-9-6-5-7-10-19/h5-16,29H,17H2,1-4H3
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n/an/an/an/a 4.90E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150801
PNG
(CHEMBL3775132)
Show SMILES CC(C)COc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C22H27N3O5S/c1-14(2)13-29-15-6-5-7-16(10-15)30-21-12-20-19(24(3)22(26)25(20)4)11-18(21)23-31(27,28)17-8-9-17/h5-7,10-12,14,17,23H,8-9,13H2,1-4H3
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n/an/an/an/a 5.00E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150759
PNG
(CHEMBL3774638)
Show SMILES CCCOc1cc(OCCCCCCNC(=O)OC(C)(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C33H46N6O8S/c1-8-14-44-23-16-24(45-15-12-10-9-11-13-34-31(40)47-33(2,3)4)18-25(17-23)46-29-20-28-27(38(6)32(41)39(28)7)19-26(29)36-48(42,43)30-21-37(5)22-35-30/h16-22,36H,8-15H2,1-7H3,(H,34,40)
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n/an/an/an/a 5.50E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150816
PNG
(CHEMBL3775286)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C26H25N5O5S/c1-29-15-25(27-17-29)37(33,34)28-21-13-22-23(31(3)26(32)30(22)2)14-24(21)36-20-11-7-10-19(12-20)35-16-18-8-5-4-6-9-18/h4-15,17,28H,16H2,1-3H3
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n/an/an/an/a 6.20E+3n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150817
PNG
(CHEMBL3774616)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cc2n(C)c(=O)n(C)c2cc1Oc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C26H25N5O5S/c1-29-15-25(27-17-29)37(33,34)28-21-13-22-23(31(3)26(32)30(22)2)14-24(21)36-20-11-9-19(10-12-20)35-16-18-7-5-4-6-8-18/h4-15,17,28H,16H2,1-3H3
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n/an/an/an/a>3.30E+4n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens)
BDBM50150800
PNG
(CHEMBL3775687)
Show SMILES CC(C)COc1cccc(Oc2ccc3n(C)c(=O)n(C)c3c2)c1
Show InChI InChI=1S/C19H22N2O3/c1-13(2)12-23-14-6-5-7-15(10-14)24-16-8-9-17-18(11-16)21(4)19(22)20(17)3/h5-11,13H,12H2,1-4H3
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n/an/an/an/a>3.60E+4n/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for ...


J Med Chem 59: 1440-54 (2016)

More data for this
Ligand-Target Pair