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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'feau' and Initial = 'c'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50145037
PNG
(CHEMBL3765783)
Show SMILES C[C@H]1CN(CC(=O)Nc2ccc3Sc4c(Sc3c2)cccc4-c2cc(=O)cc(o2)N2CCOCC2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C29H31N3O5S2/c1-18-15-31(16-19(2)36-18)17-27(34)30-20-6-7-24-26(12-20)38-25-5-3-4-22(29(25)39-24)23-13-21(33)14-28(37-23)32-8-10-35-11-9-32/h3-7,12-14,18-19H,8-11,15-17H2,1-2H3,(H,30,34)/t18-,19+
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n/an/a 6.30n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin)


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin)


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50208517
PNG
(2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one | C...)
Show SMILES O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1
Show InChI InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
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n/an/a 13n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ATM using p53 as substrate preincubated for 10 mins by ELISA


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50145038
PNG
(CHEMBL2143829)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of flag-tagged ATM (unknown origin) using p53 as substrate by ELISA


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50013867
PNG
(CHEMBL3265299)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
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n/an/a 180n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of MCL1 (unknown origin)


ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50208517
PNG
(2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one | C...)
Show SMILES O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1
Show InChI InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM in human U2OS cells assessed as inhibition of p53 phosphorylation at Ser15 residue


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50208517
PNG
(2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one | C...)
Show SMILES O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1
Show InChI InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50145038
PNG
(CHEMBL2143829)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359009
PNG
(CHEMBL1924002)
Show SMILES NS(=O)(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@H]3c2c1)c1ccc(Br)cc1 |r,c:12|
Show InChI InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18-/m1/s1
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University of British Columbia

Curated by ChEMBL


Assay Description
Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric ana...


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144958
PNG
(CHEMBL3763939)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCNC(=O)OC(C)(C)C
Show InChI InChI=1S/C23H26N8O4/c1-23(2,3)35-22(32)26-9-10-34-18-11-14-16(12-17(18)33-4)27-13-28-20(14)31-21(24)29-19(30-31)15-7-5-6-8-25-15/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)(H2,24,29,30)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144959
PNG
(CHEMBL3764231)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCCNC(=O)OC(C)(C)C
Show InChI InChI=1S/C25H30N8O4/c1-25(2,3)37-24(34)28-11-7-8-12-36-20-13-16-18(14-19(20)35-4)29-15-30-22(16)33-23(26)31-21(32-33)17-9-5-6-10-27-17/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3,(H,28,34)(H2,26,31,32)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144957
PNG
(CHEMBL3765373)
Show SMILES CCOC(=O)NCCCOc1cc2c(ncnc2cc1OC)-n1nc(nc1N)-c1ccccn1
Show InChI InChI=1S/C22H24N8O4/c1-3-33-22(31)25-9-6-10-34-18-11-14-16(12-17(18)32-2)26-13-27-20(14)30-21(23)28-19(29-30)15-7-4-5-8-24-15/h4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H,25,31)(H2,23,28,29)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144960
PNG
(CHEMBL3763565)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCNC(=O)OC(C)(C)C
Show InChI InChI=1S/C24H28N8O4/c1-24(2,3)36-23(33)27-10-7-11-35-19-12-15-17(13-18(19)34-4)28-14-29-21(15)32-22(25)30-20(31-32)16-8-5-6-9-26-16/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,27,33)(H2,25,30,31)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359008
PNG
(CHEMBL1924001)
Show SMILES CCOC(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@@H]3c2c1)c1ccccc1 |r,c:13|
Show InChI InChI=1S/C21H21NO2/c1-2-24-21(23)15-11-12-19-18(13-15)16-9-6-10-17(16)20(22-19)14-7-4-3-5-8-14/h3-9,11-13,16-17,20,22H,2,10H2,1H3/t16-,17-,20+/m0/s1
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University of British Columbia

Curated by ChEMBL


Assay Description
Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric ana...


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144956
PNG
(CHEMBL3764768)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCNC(=O)OC(C)C
Show InChI InChI=1S/C23H26N8O4/c1-14(2)35-23(32)26-9-6-10-34-19-11-15-17(12-18(19)33-3)27-13-28-21(15)31-22(24)29-20(30-31)16-7-4-5-8-25-16/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,26,32)(H2,24,29,30)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144955
PNG
(CHEMBL3764022)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCNC(=O)OCC(F)(F)F
Show InChI InChI=1S/C22H21F3N8O4/c1-35-16-10-15-13(9-17(16)36-8-4-7-28-21(34)37-11-22(23,24)25)19(30-12-29-15)33-20(26)31-18(32-33)14-5-2-3-6-27-14/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3,(H,28,34)(H2,26,31,32)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359007
PNG
(CHEMBL1924000)
Show SMILES COC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2C=CC[C@@H]12)C(C)=O |r,c:21|
Show InChI InChI=1S/C22H21NO3/c1-13(24)16-10-11-20-19(12-16)17-4-3-5-18(17)21(23-20)14-6-8-15(9-7-14)22(25)26-2/h3-4,6-12,17-18,21,23H,5H2,1-2H3/t17-,18+,21+/m0/s1
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University of British Columbia

Curated by ChEMBL


Assay Description
Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric ana...


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144963
PNG
(CHEMBL3763358)
Show SMILES COCCOc1cc2c(ncnc2cc1OC)-n1nc(nc1N)-c1ccccn1
Show InChI InChI=1S/C19H19N7O3/c1-27-7-8-29-16-9-12-14(10-15(16)28-2)22-11-23-18(12)26-19(20)24-17(25-26)13-5-3-4-6-21-13/h3-6,9-11H,7-8H2,1-2H3,(H2,20,24,25)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144964
PNG
(CHEMBL3763863)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCN1CC(C)OC(C)C1
Show InChI InChI=1/C25H30N8O3/c1-16-13-32(14-17(2)36-16)9-6-10-35-22-11-18-20(12-21(22)34-3)28-15-29-24(18)33-25(26)30-23(31-33)19-7-4-5-8-27-19/h4-5,7-8,11-12,15-17H,6,9-10,13-14H2,1-3H3,(H2,26,30,31)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144981
PNG
(CHEMBL3764372)
Show SMILES COc1cc2ncnc(-n3nc(cc3N)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C18H16N6O2/c1-25-15-7-11-13(8-16(15)26-2)21-10-22-18(11)24-17(19)9-14(23-24)12-5-3-4-6-20-12/h3-10H,19H2,1-2H3
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144961
PNG
(CHEMBL3764983)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCNC(=O)CN1C[C@H](C)O[C@H](C)C1 |r|
Show InChI InChI=1/C27H33N9O4/c1-17-13-35(14-18(2)40-17)15-24(37)30-9-6-10-39-23-11-19-21(12-22(23)38-3)31-16-32-26(19)36-27(28)33-25(34-36)20-7-4-5-8-29-20/h4-5,7-8,11-12,16-18H,6,9-10,13-15H2,1-3H3,(H,30,37)(H2,28,33,34)/t17-,18+
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144965
PNG
(CHEMBL3763259)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCN1CCC(C)CC1
Show InChI InChI=1S/C24H28N8O2/c1-16-6-9-31(10-7-16)11-12-34-21-13-17-19(14-20(21)33-2)27-15-28-23(17)32-24(25)29-22(30-32)18-5-3-4-8-26-18/h3-5,8,13-16H,6-7,9-12H2,1-2H3,(H2,25,29,30)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144952
PNG
(CHEMBL3765095)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCNC(=O)OCC(C)(C)C
Show InChI InChI=1S/C25H30N8O4/c1-25(2,3)14-37-24(34)28-10-7-11-36-20-12-16-18(13-19(20)35-4)29-15-30-22(16)33-23(26)31-21(32-33)17-8-5-6-9-27-17/h5-6,8-9,12-13,15H,7,10-11,14H2,1-4H3,(H,28,34)(H2,26,31,32)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50145002
PNG
(CHEMBL3763603)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccc3)c2cc1OC
Show InChI InChI=1S/C18H16N6O2/c1-25-14-8-12-13(9-15(14)26-2)20-10-21-17(12)24-18(19)22-16(23-24)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,19,22,23)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144987
PNG
(CHEMBL3764633)
Show SMILES COc1cc2nc(N)nc(-n3nc(nc3N)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C17H16N8O2/c1-26-12-7-9-11(8-13(12)27-2)21-16(18)23-15(9)25-17(19)22-14(24-25)10-5-3-4-6-20-10/h3-8H,1-2H3,(H2,18,21,23)(H2,19,22,24)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144971
PNG
(CHEMBL3764051)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C23H26N8O3/c1-32-19-14-18-16(13-20(19)34-10-4-7-30-8-11-33-12-9-30)22(27-15-26-18)31-23(24)28-21(29-31)17-5-2-3-6-25-17/h2-3,5-6,13-15H,4,7-12H2,1H3,(H2,24,28,29)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144997
PNG
(CHEMBL3764300)
Show SMILES COCCOc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCOC
Show InChI InChI=1S/C21H23N7O4/c1-29-7-9-31-17-11-14-16(12-18(17)32-10-8-30-2)24-13-25-20(14)28-21(22)26-19(27-28)15-5-3-4-6-23-15/h3-6,11-13H,7-10H2,1-2H3,(H2,22,26,27)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144977
PNG
(CHEMBL3764371)
Show SMILES COc1cc2ncnc(-n3ncc(c3N)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C18H16N6O2/c1-25-15-7-11-14(8-16(15)26-2)21-10-22-18(11)24-17(19)12(9-23-24)13-5-3-4-6-20-13/h3-10H,19H2,1-2H3
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144967
PNG
(CHEMBL3763333)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCN1CCCC1
Show InChI InChI=1S/C22H24N8O2/c1-31-18-13-17-15(12-19(18)32-11-10-29-8-4-5-9-29)21(26-14-25-17)30-22(23)27-20(28-30)16-6-2-3-7-24-16/h2-3,6-7,12-14H,4-5,8-11H2,1H3,(H2,23,27,28)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144951
PNG
(CHEMBL3764626)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCNC(=O)C(F)(F)F
Show InChI InChI=1S/C21H19F3N8O3/c1-34-15-10-14-12(9-16(15)35-8-4-7-27-19(33)21(22,23)24)18(29-11-28-14)32-20(25)30-17(31-32)13-5-2-3-6-26-13/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,27,33)(H2,25,30,31)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041687
PNG
(CHEMBL3358899)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3cccc(F)c3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-8-5-9-24(36-46(43,44)22-7-4-6-20(31)14-22)26(23)45-25(17)16-37(3)29(42)35-21-12-10-19(11-13-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/s2
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n/an/a 4.10E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay


ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041679
PNG
(CHEMBL3358892)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/s2
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n/an/a 4.50E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay


ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50145003
PNG
(CHEMBL3765732)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccncc3)c2cc1OC
Show InChI InChI=1S/C17H15N7O2/c1-25-13-7-11-12(8-14(13)26-2)20-9-21-16(11)24-17(18)22-15(23-24)10-3-5-19-6-4-10/h3-9H,1-2H3,(H2,18,22,23)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144983
PNG
(CHEMBL3763767)
Show SMILES COc1cc2ncnc(-n3cnc(n3)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C17H14N6O2/c1-24-14-7-11-13(8-15(14)25-2)19-9-20-17(11)23-10-21-16(22-23)12-5-3-4-6-18-12/h3-10H,1-2H3
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144962
PNG
(CHEMBL3763327)
Show SMILES CCN(CC)C(=O)COc1cc2c(ncnc2cc1OC)-n1nc(nc1N)-c1ccccn1
Show InChI InChI=1S/C22H24N8O3/c1-4-29(5-2)19(31)12-33-18-10-14-16(11-17(18)32-3)25-13-26-21(14)30-22(23)27-20(28-30)15-8-6-7-9-24-15/h6-11,13H,4-5,12H2,1-3H3,(H2,23,27,28)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144966
PNG
(CHEMBL3764577)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C23H26N8O2/c1-32-19-14-18-16(13-20(19)33-12-11-30-9-5-2-6-10-30)22(27-15-26-18)31-23(24)28-21(29-31)17-7-3-4-8-25-17/h3-4,7-8,13-15H,2,5-6,9-12H2,1H3,(H2,24,28,29)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144968
PNG
(CHEMBL3765728)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCN(C(C)C)C(C)C
Show InChI InChI=1S/C24H30N8O2/c1-15(2)31(16(3)4)10-11-34-21-12-17-19(13-20(21)33-5)27-14-28-23(17)32-24(25)29-22(30-32)18-8-6-7-9-26-18/h6-9,12-16H,10-11H2,1-5H3,(H2,25,29,30)
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n/an/a 6.10E+3n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144969
PNG
(CHEMBL3765428)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCN(C)C
Show InChI InChI=1S/C21H24N8O2/c1-28(2)9-6-10-31-18-11-14-16(12-17(18)30-3)24-13-25-20(14)29-21(22)26-19(27-29)15-7-4-5-8-23-15/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H2,22,26,27)
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Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144975
PNG
(CHEMBL3763312)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCc1ccccc1
Show InChI InChI=1S/C23H19N7O2/c1-31-19-12-18-16(11-20(19)32-13-15-7-3-2-4-8-15)22(27-14-26-18)30-23(24)28-21(29-30)17-9-5-6-10-25-17/h2-12,14H,13H2,1H3,(H2,24,28,29)
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n/an/a 8.60E+3n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM22372
PNG
(4-[(2R,3S)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbut...)
Show SMILES C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
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University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50041674
PNG
(CHEMBL3358901)
Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O)C(O)=O |r|
Show InChI InChI=1/C30H31F3N4O7S/c1-18-16-37(19(2)28(39)40)27(38)23-10-7-11-24(35-45(42,43)22-8-5-4-6-9-22)26(23)44-25(18)17-36(3)29(41)34-21-14-12-20(13-15-21)30(31,32)33/h4-15,18-19,25,35H,16-17H2,1-3H3,(H,34,41)(H,39,40)/t18-,19+,25-/s2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay


ACS Med Chem Lett 5: 1308-12 (2014)


Article DOI: 10.1021/ml500388q
BindingDB Entry DOI: 10.7270/Q2FN17VP
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359011
PNG
(CHEMBL1924003)
Show SMILES Cc1cc(\C=C\C(O)=O)c(C)n1-c1ccc2OCOc2c1
Show InChI InChI=1S/C16H15NO4/c1-10-7-12(3-6-16(18)19)11(2)17(10)13-4-5-14-15(8-13)21-9-20-14/h3-8H,9H2,1-2H3,(H,18,19)/b6-3+
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359009
PNG
(CHEMBL1924002)
Show SMILES NS(=O)(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@H]3c2c1)c1ccc(Br)cc1 |r,c:12|
Show InChI InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359008
PNG
(CHEMBL1924001)
Show SMILES CCOC(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@@H]3c2c1)c1ccccc1 |r,c:13|
Show InChI InChI=1S/C21H21NO2/c1-2-24-21(23)15-11-12-19-18(13-15)16-9-6-10-17(16)20(22-19)14-7-4-3-5-8-14/h3-9,11-13,16-17,20,22H,2,10H2,1H3/t16-,17-,20+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359007
PNG
(CHEMBL1924000)
Show SMILES COC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2C=CC[C@@H]12)C(C)=O |r,c:21|
Show InChI InChI=1S/C22H21NO3/c1-13(24)16-10-11-20-19(12-16)17-4-3-5-18(17)21(23-20)14-6-8-15(9-7-14)22(25)26-2/h3-4,6-12,17-18,21,23H,5H2,1-2H3/t17-,18+,21+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359006
PNG
(CHEMBL1738936)
Show SMILES Cc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc23)cc1
Show InChI InChI=1S/C24H24N2O2S/c1-19-11-13-21(14-12-19)27-16-15-26-23-10-6-5-9-22(23)25-24(26)29-18-17-28-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50359005
PNG
(CHEMBL1738937)
Show SMILES Cc1ccc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1
Show InChI InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50359004
PNG
(CHEMBL1923999)
Show SMILES OC(=O)c1cccc(CSc2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C14H10Cl2O2S/c15-11-4-5-13(12(16)7-11)19-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human androgen receptor expressed in Escherichia coli BL21 cells


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144989
PNG
(CHEMBL3765484)
Show SMILES COc1cc2nc(C)nc(-n3nc(nc3N)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C18H17N7O2/c1-10-21-13-9-15(27-3)14(26-2)8-11(13)17(22-10)25-18(19)23-16(24-25)12-6-4-5-7-20-12/h4-9H,1-3H3,(H2,19,23,24)
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n/an/a 1.01E+4n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50144984
PNG
(CHEMBL3764259)
Show SMILES COc1cc2ncnc(Nc3ccc(cc3)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C21H18N4O2/c1-26-19-11-16-18(12-20(19)27-2)23-13-24-21(16)25-15-8-6-14(7-9-15)17-5-3-4-10-22-17/h3-13H,1-2H3,(H,23,24,25)
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n/an/a 1.25E+4n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay


J Med Chem 59: 559-77 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
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