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Compile Data Set for Download or QSAR

Found 119 hits Enz. Inhib. hit(s) with Target = '6-O-methylguanine-DNA methyltransferase'   
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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106517
PNG
(6-(4-Bromo-thiophen-2-ylmethoxy)-9H-purin-2-ylamin...)
Show SMILES Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1
Show InChI InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)
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n/an/a 3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presen...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50093336
PNG
(6-(Thiophen-2-yloxy)-9H-purin-2-ylamine | CHEMBL33...)
Show SMILES Nc1nc(Oc2cccs2)c2[nH]cnc2n1
Show InChI InChI=1S/C9H7N5OS/c10-9-13-7-6(11-4-12-7)8(14-9)15-5-2-1-3-16-5/h1-4H,(H3,10,11,12,13,14)
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n/an/a 3n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of AGT activity to 50% of control rate in HT-29 cell extract


J Med Chem 43: 4071-83 (2000)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068794
PNG
(6-(5-Bromo-thiophen-2-ylmethoxy)-6,9-dihydro-1H-pu...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccc(Br)s1
Show InChI InChI=1S/C10H10BrN5OS/c11-6-2-1-5(18-6)3-17-9-7-8(14-4-13-7)15-10(12)16-9/h1-2,4,9H,3H2,(H,13,14)(H3,12,15,16)
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n/an/a 5n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106517
PNG
(6-(4-Bromo-thiophen-2-ylmethoxy)-9H-purin-2-ylamin...)
Show SMILES Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1
Show InChI InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)
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n/an/a 9n/an/an/an/an/an/a



German Cancer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells


J Med Chem 44: 4050-61 (2001)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50397045
PNG
(CHEMBL485756)
Show SMILES NCc1cccc(COc2nc(N)nc3nc[nH]c23)c1
Show InChI InChI=1S/C13H14N6O/c14-5-8-2-1-3-9(4-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12/h1-4,7H,5-6,14H2,(H3,15,16,17,18,19)
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n/an/a 9n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068794
PNG
(6-(5-Bromo-thiophen-2-ylmethoxy)-6,9-dihydro-1H-pu...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccc(Br)s1
Show InChI InChI=1S/C10H10BrN5OS/c11-6-2-1-5(18-6)3-17-9-7-8(14-4-13-7)15-10(12)16-9/h1-2,4,9H,3H2,(H,13,14)(H3,12,15,16)
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n/an/a 10n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068792
PNG
(6-(Thiophen-2-ylmethoxy)-6,9-dihydro-1H-purin-2-yl...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cccs1
Show InChI InChI=1S/C10H11N5OS/c11-10-14-8-7(12-5-13-8)9(15-10)16-4-6-2-1-3-17-6/h1-3,5,9H,4H2,(H,12,13)(H3,11,14,15)
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n/an/a 18n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50397044
PNG
(CHEMBL2171205)
Show SMILES CN(C)Cc1cccc(COc2nc(N)nc3nc[nH]c23)c1
Show InChI InChI=1S/C15H18N6O/c1-21(2)7-10-4-3-5-11(6-10)8-22-14-12-13(18-9-17-12)19-15(16)20-14/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,19,20)
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n/an/a 25n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106510
PNG
(2-{12-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pu...)
Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
Show InChI InChI=1S/C28H42BrN5O7S/c29-18-13-19(42-16-18)15-40-26-21-25(32-28(30)33-26)34(17-31-21)11-9-7-5-3-1-2-4-6-8-10-12-39-27-24(38)23(37)22(36)20(14-35)41-27/h13,16-17,20,22-24,27,35-38H,1-12,14-15H2,(H2,30,32,33)/t20?,22-,23-,24?,27+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



German Cancer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells


J Med Chem 44: 4050-61 (2001)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106518
PNG
(2-{10-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pu...)
Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
Show InChI InChI=1S/C26H38BrN5O7S/c27-16-11-17(40-14-16)13-38-24-19-23(30-26(28)31-24)32(15-29-19)9-7-5-3-1-2-4-6-8-10-37-25-22(36)21(35)20(34)18(12-33)39-25/h11,14-15,18,20-22,25,33-36H,1-10,12-13H2,(H2,28,30,31)/t18?,20-,21-,22?,25+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



German Cancer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells


J Med Chem 44: 4050-61 (2001)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068792
PNG
(6-(Thiophen-2-ylmethoxy)-6,9-dihydro-1H-purin-2-yl...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cccs1
Show InChI InChI=1S/C10H11N5OS/c11-10-14-8-7(12-5-13-8)9(15-10)16-4-6-2-1-3-17-6/h1-3,5,9H,4H2,(H,12,13)(H3,11,14,15)
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n/an/a 30n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106511
PNG
(2-{8-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...)
Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
Show InChI InChI=1S/C24H34BrN5O7S/c25-14-9-15(38-12-14)11-36-22-17-21(28-24(26)29-22)30(13-27-17)7-5-3-1-2-4-6-8-35-23-20(34)19(33)18(32)16(10-31)37-23/h9,12-13,16,18-20,23,31-34H,1-8,10-11H2,(H2,26,28,29)/t16?,18-,19-,20?,23+/m1/s1
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n/an/a 32n/an/an/an/an/an/a



German Cancer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells


J Med Chem 44: 4050-61 (2001)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068785
PNG
(6-(Thiazol-5-ylmethoxy)-6,9-dihydro-1H-purin-2-yla...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cncs1
Show InChI InChI=1S/C9H10N6OS/c10-9-14-7-6(12-3-13-7)8(15-9)16-2-5-1-11-4-17-5/h1,3-4,8H,2H2,(H,12,13)(H3,10,14,15)
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n/an/a 33n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106515
PNG
(7-Benzyloxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-y...)
Show SMILES Nc1nc(OCc2ccccc2)c2[nH]nnc2n1
Show InChI InChI=1S/C11H10N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)
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n/an/a 38n/an/an/an/an/an/a



German Cancer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells


J Med Chem 44: 4050-61 (2001)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5491
PNG
(6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...)
Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
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n/an/a 39n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5491
PNG
(6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...)
Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
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n/an/a 40n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068786
PNG
(6-(2-Chloro-pyridin-4-ylmethoxy)-6,9-dihydro-1H-pu...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccnc(Cl)c1
Show InChI InChI=1S/C11H11ClN6O/c12-7-3-6(1-2-14-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)
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n/an/a 40n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068786
PNG
(6-(2-Chloro-pyridin-4-ylmethoxy)-6,9-dihydro-1H-pu...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccnc(Cl)c1
Show InChI InChI=1S/C11H11ClN6O/c12-7-3-6(1-2-14-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)
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n/an/a 50n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50062823
PNG
(6-(4-Fluoro-benzyloxy)-5-nitroso-pyrimidine-2,4-di...)
Show SMILES Nc1nc(N)c(N=O)c(OCc2ccc(F)cc2)n1
Show InChI InChI=1S/C11H10FN5O2/c12-7-3-1-6(2-4-7)5-19-10-8(17-18)9(13)15-11(14)16-10/h1-4H,5H2,(H4,13,14,15,16)
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n/an/a 51n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5491
PNG
(6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...)
Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
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n/an/a 58n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells


J Med Chem 43: 4071-83 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068785
PNG
(6-(Thiazol-5-ylmethoxy)-6,9-dihydro-1H-purin-2-yla...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cncs1
Show InChI InChI=1S/C9H10N6OS/c10-9-14-7-6(12-3-13-7)8(15-9)16-2-5-1-11-4-17-5/h1,3-4,8H,2H2,(H,12,13)(H3,10,14,15)
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n/an/a 60n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068784
PNG
(6-(Isothiazol-4-ylmethoxy)-6,9-dihydro-1H-purin-2-...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnsc1
Show InChI InChI=1S/C9H10N6OS/c10-9-14-7-6(11-4-12-7)8(15-9)16-2-5-1-13-17-3-5/h1,3-4,8H,2H2,(H,11,12)(H3,10,14,15)
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n/an/a 70n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068784
PNG
(6-(Isothiazol-4-ylmethoxy)-6,9-dihydro-1H-purin-2-...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnsc1
Show InChI InChI=1S/C9H10N6OS/c10-9-14-7-6(11-4-12-7)8(15-9)16-2-5-1-13-17-3-5/h1,3-4,8H,2H2,(H,11,12)(H3,10,14,15)
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n/an/a 70n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068783
PNG
(6-(Furan-2-ylmethoxy)-6,9-dihydro-1H-purin-2-ylami...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccco1
Show InChI InChI=1S/C10H11N5O2/c11-10-14-8-7(12-5-13-8)9(15-10)17-4-6-2-1-3-16-6/h1-3,5,9H,4H2,(H,12,13)(H3,11,14,15)
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n/an/a 80n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50397043
PNG
(CHEMBL2171202)
Show SMILES CC(=O)NCc1cccc(COc2nc(N)nc3nc[nH]c23)c1
Show InChI InChI=1S/C15H16N6O2/c1-9(22)17-6-10-3-2-4-11(5-10)7-23-14-12-13(19-8-18-12)20-15(16)21-14/h2-5,8H,6-7H2,1H3,(H,17,22)(H3,16,18,19,20,21)
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n/an/a 86n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068789
PNG
(6-([1,3]Dioxolo[4,5-b]pyridin-6-ylmethoxy)-6,9-dih...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnc2OCOc2c1
Show InChI InChI=1S/C12H12N6O3/c13-12-17-9-8(15-4-16-9)11(18-12)19-3-6-1-7-10(14-2-6)21-5-20-7/h1-2,4,11H,3,5H2,(H,15,16)(H3,13,17,18)
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n/an/a 90n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5491
PNG
(6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...)
Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
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n/an/a 100n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068783
PNG
(6-(Furan-2-ylmethoxy)-6,9-dihydro-1H-purin-2-ylami...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccco1
Show InChI InChI=1S/C10H11N5O2/c11-10-14-8-7(12-5-13-8)9(15-10)17-4-6-2-1-3-16-6/h1-3,5,9H,4H2,(H,12,13)(H3,11,14,15)
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n/an/a 120n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068793
PNG
(6-(6-Chloro-pyridin-3-ylmethoxy)-6,9-dihydro-1H-pu...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccc(Cl)nc1
Show InChI InChI=1S/C11H11ClN6O/c12-7-2-1-6(3-14-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)
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n/an/a 120n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5573
PNG
(6-(benzyloxy)-5-nitrosopyrimidine-2,4-diamine | CH...)
Show SMILES Nc1nc(N)c(N=O)c(OCc2ccccc2)n1
Show InChI InChI=1S/C11H11N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,12,13,14,15)
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n/an/a 130n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068780
PNG
(6-(Pyridin-4-ylmethoxy)-6,9-dihydro-1H-purin-2-yla...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccncc1
Show InChI InChI=1S/C11H12N6O/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-1-3-13-4-2-7/h1-4,6,10H,5H2,(H,14,15)(H3,12,16,17)
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n/an/a 130n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5491
PNG
(6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...)
Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
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n/an/a 180n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of AGT activity to 50% of control rate in HT-29 cell extract


J Med Chem 43: 4071-83 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5484
PNG
(6-(cyclopent-1-en-1-ylmethoxy)-9H-purin-2-amine | ...)
Show SMILES Nc1nc(OCC2=CCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C11H13N5O/c12-11-15-9-8(13-6-14-9)10(16-11)17-5-7-3-1-2-4-7/h3,6H,1-2,4-5H2,(H3,12,13,14,15,16)
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n/an/a 200n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells


J Med Chem 43: 4071-83 (2000)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068780
PNG
(6-(Pyridin-4-ylmethoxy)-6,9-dihydro-1H-purin-2-yla...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccncc1
Show InChI InChI=1S/C11H12N6O/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-1-3-13-4-2-7/h1-4,6,10H,5H2,(H,14,15)(H3,12,16,17)
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n/an/a 200n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068793
PNG
(6-(6-Chloro-pyridin-3-ylmethoxy)-6,9-dihydro-1H-pu...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccc(Cl)nc1
Show InChI InChI=1S/C11H11ClN6O/c12-7-2-1-6(3-14-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)
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n/an/a 200n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068788
PNG
(6-(5-Bromo-pyridin-3-ylmethoxy)-6,9-dihydro-1H-pur...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cncc(Br)c1
Show InChI InChI=1S/C11H11BrN6O/c12-7-1-6(2-14-3-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)
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n/an/a 200n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068781
PNG
(6-(Oxazol-5-ylmethoxy)-6,9-dihydro-1H-purin-2-ylam...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnco1
Show InChI InChI=1S/C9H10N6O2/c10-9-14-7-6(12-3-13-7)8(15-9)16-2-5-1-11-4-17-5/h1,3-4,8H,2H2,(H,12,13)(H3,10,14,15)
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n/an/a 220n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068791
PNG
(6-(Pyridin-3-ylmethoxy)-6,9-dihydro-1H-purin-2-yla...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cccnc1
Show InChI InChI=1S/C11H12N6O/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-2-1-3-13-4-7/h1-4,6,10H,5H2,(H,14,15)(H3,12,16,17)
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n/an/a 220n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068789
PNG
(6-([1,3]Dioxolo[4,5-b]pyridin-6-ylmethoxy)-6,9-dih...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnc2OCOc2c1
Show InChI InChI=1S/C12H12N6O3/c13-12-17-9-8(15-4-16-9)11(18-12)19-3-6-1-7-10(14-2-6)21-5-20-7/h1-2,4,11H,3,5H2,(H,15,16)(H3,13,17,18)
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n/an/a 230n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50062816
PNG
(5-Nitroso-6-(pyridin-4-ylmethoxy)-pyrimidine-2,4-d...)
Show SMILES Nc1nc(N)c(N=O)c(OCc2ccncc2)n1
Show InChI InChI=1S/C10H10N6O2/c11-8-7(16-17)9(15-10(12)14-8)18-5-6-1-3-13-4-2-6/h1-4H,5H2,(H4,11,12,14,15)
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n/an/a 230n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106514
PNG
(2-{4-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...)
Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CC#CCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
Show InChI InChI=1S/C20H22BrN5O7S/c21-10-5-11(34-8-10)7-32-18-13-17(24-20(22)25-18)26(9-23-13)3-1-2-4-31-19-16(30)15(29)14(28)12(6-27)33-19/h5,8-9,12,14-16,19,27-30H,3-4,6-7H2,(H2,22,24,25)/t12?,14-,15-,16?,19+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



German Cancer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells


J Med Chem 44: 4050-61 (2001)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068788
PNG
(6-(5-Bromo-pyridin-3-ylmethoxy)-6,9-dihydro-1H-pur...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cncc(Br)c1
Show InChI InChI=1S/C11H11BrN6O/c12-7-1-6(2-14-3-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)
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n/an/a 250n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50338477
PNG
(6-((4-bromothiophen-2-yl)methoxy)-5-nitropyrimidin...)
Show SMILES Nc1nc(N)c(c(OCc2cc(Br)cs2)n1)[N+]([O-])=O
Show InChI InChI=1S/C9H8BrN5O3S/c10-4-1-5(19-3-4)2-18-8-6(15(16)17)7(11)13-9(12)14-8/h1,3H,2H2,(H4,11,12,13,14)
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n/an/a 320n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presen...


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068781
PNG
(6-(Oxazol-5-ylmethoxy)-6,9-dihydro-1H-purin-2-ylam...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnco1
Show InChI InChI=1S/C9H10N6O2/c10-9-14-7-6(12-3-13-7)8(15-9)16-2-5-1-11-4-17-5/h1,3-4,8H,2H2,(H,12,13)(H3,10,14,15)
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n/an/a 350n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50062815
PNG
(6-(4-Fluoro-benzyloxy)-5-nitro-pyrimidine-2,4-diam...)
Show SMILES Nc1nc(N)c(c(OCc2ccc(F)cc2)n1)[N+]([O-])=O
Show InChI InChI=1S/C11H10FN5O3/c12-7-3-1-6(2-4-7)5-20-10-8(17(18)19)9(13)15-11(14)16-10/h1-4H,5H2,(H4,13,14,15,16)
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n/an/a 350n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5484
PNG
(6-(cyclopent-1-en-1-ylmethoxy)-9H-purin-2-amine | ...)
Show SMILES Nc1nc(OCC2=CCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C11H13N5O/c12-11-15-9-8(13-6-14-9)10(16-11)17-5-7-3-1-2-4-7/h3,6H,1-2,4-5H2,(H3,12,13,14,15,16)
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n/an/a 390n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of AGT activity to 50% of control rate in HT-29 cell extract


J Med Chem 43: 4071-83 (2000)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50068791
PNG
(6-(Pyridin-3-ylmethoxy)-6,9-dihydro-1H-purin-2-yla...)
Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cccnc1
Show InChI InChI=1S/C11H12N6O/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-2-1-3-13-4-7/h1-4,6,10H,5H2,(H,14,15)(H3,12,16,17)
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n/an/a 430n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)


Citation and Details
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106512
PNG
(2-{6-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...)
Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
Show InChI InChI=1S/C22H30BrN5O7S/c23-12-7-13(36-10-12)9-34-20-15-19(26-22(24)27-20)28(11-25-15)5-3-1-2-4-6-33-21-18(32)17(31)16(30)14(8-29)35-21/h7,10-11,14,16-18,21,29-32H,1-6,8-9H2,(H2,24,26,27)/t14?,16-,17-,18?,21+/m1/s1
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n/an/a 450n/an/an/an/an/an/a



German Cancer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells


J Med Chem 44: 4050-61 (2001)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50106513
PNG
(2-{4-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...)
Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
Show InChI InChI=1S/C20H26BrN5O7S/c21-10-5-11(34-8-10)7-32-18-13-17(24-20(22)25-18)26(9-23-13)3-1-2-4-31-19-16(30)15(29)14(28)12(6-27)33-19/h5,8-9,12,14-16,19,27-30H,1-4,6-7H2,(H2,22,24,25)/t12?,14-,15-,16?,19+/m1/s1
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n/an/a 450n/an/an/an/an/an/a



German Cancer Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells


J Med Chem 44: 4050-61 (2001)

More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50093328
PNG
(6-(Cyclobut-1-enylmethoxy)-9H-purin-2-ylamine | CH...)
Show SMILES Nc1nc(OCC2=CCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C10H11N5O/c11-10-14-8-7(12-5-13-8)9(15-10)16-4-6-2-1-3-6/h2,5H,1,3-4H2,(H3,11,12,13,14,15)
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n/an/a 550n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of AGT activity to 50% of control rate in HT-29 cell extract


J Med Chem 43: 4071-83 (2000)

More data for this
Ligand-Target Pair
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