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Compile Data Set for Download or QSAR

Found 336 hits with Last Name = 'suryadevara' and Initial = 'p'   
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
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476682
PNG
(CHEMBL428712 | PB-43)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CCn1cccc1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H27N7O2S/c1-30-20-28-17-24(30)19-32-18-23(15-22-14-21(16-27)7-8-25(22)32)33(13-12-31-10-4-5-11-31)36(34,35)26-6-2-3-9-29-26/h2-11,14,17,20,23H,12-13,15,18-19H2,1H3
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n/an/a 1.70n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476678
PNG
(CHEMBL395222)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(Cc1ccc(cc1)-n1cccn1)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C29H29N9O2S/c1-34-19-29(32-21-34)41(39,40)38(16-22-4-7-25(8-5-22)37-11-3-10-33-37)26-13-24-12-23(14-30)6-9-28(24)36(17-26)18-27-15-31-20-35(27)2/h3-12,15,19-21,26H,13,16-18H2,1-2H3
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n/an/a 2.60n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM13328
PNG
(N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1...)
Show SMILES Cc1onc(c1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1ccccn1)-c1ccccc1
Show InChI InChI=1S/C31H29N7O3S/c1-22-28(31(35-41-22)24-8-4-3-5-9-24)20-38(42(39,40)30-10-6-7-13-34-30)26-15-25-14-23(16-32)11-12-29(25)37(18-26)19-27-17-33-21-36(27)2/h3-14,17,21,26H,15,18-20H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476685
PNG
(CHEMBL232104)
Show SMILES COC(=O)N1CCC(CN(C2CN(Cc3cncn3C)c3ccc(cc3C2)C#N)S(=O)(=O)c2ccccn2)CC1
Show InChI InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3
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n/an/a 3.20n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM13324
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid [6-Cyano-1-(...)
Show SMILES Cc1ccccc1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C27H29N7O2S/c1-20-6-4-5-7-22(20)14-34(37(35,36)27-17-31(2)19-30-27)24-11-23-10-21(12-28)8-9-26(23)33(15-24)16-25-13-29-18-32(25)3/h4-10,13,17-19,24H,11,14-16H2,1-3H3
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n/an/a 3.40n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM13327
PNG
(N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1...)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(Cc1ccccn1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H25N7O2S/c1-31-19-28-15-24(31)18-32-17-23(13-21-12-20(14-27)8-9-25(21)32)33(16-22-6-2-4-10-29-22)36(34,35)26-7-3-5-11-30-26/h2-12,15,19,23H,13,16-18H2,1H3
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n/an/a 3.80n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476680
PNG
(CHEMBL234757)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(Cc1ccc(cc1)C(O)=O)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C27H27N7O4S/c1-31-16-26(30-18-31)39(37,38)34(13-19-3-6-21(7-4-19)27(35)36)23-10-22-9-20(11-28)5-8-25(22)33(14-23)15-24-12-29-17-32(24)2/h3-9,12,16-18,23H,10,13-15H2,1-2H3,(H,35,36)
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n/an/a 4.80n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM13335
PNG
(N-tert-Butyl-2-[[6-cyano-1-(3-methyl-3H-imidazol-4...)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CC(=O)NC(C)(C)C)S(=O)(=O)c1nccn1C
Show InChI InChI=1S/C25H32N8O3S/c1-25(2,3)29-23(34)16-33(37(35,36)24-28-8-9-30(24)4)20-11-19-10-18(12-26)6-7-22(19)32(14-20)15-21-13-27-17-31(21)5/h6-10,13,17,20H,11,14-16H2,1-5H3,(H,29,34)
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n/an/a 5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476679
PNG
(CHEMBL232523)
Show SMILES CCOC(=O)N1CCC(CN(C2CN(Cc3cncn3C)c3ccc(cc3C2)C#N)S(=O)(=O)c2ccccn2)CC1
Show InChI InChI=1S/C29H35N7O4S/c1-3-40-29(37)34-12-9-22(10-13-34)18-36(41(38,39)28-6-4-5-11-32-28)25-15-24-14-23(16-30)7-8-27(24)35(19-25)20-26-17-31-21-33(26)2/h4-8,11,14,17,21-22,25H,3,9-10,12-13,15,18-20H2,1-2H3
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n/an/a 5.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
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=1S/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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476681
PNG
(CHEMBL234151 | PB-91)
Show SMILES CCCC(=O)N1CCC(CN(C2CN(Cc3cncn3C)c3ccc(cc3C2)C#N)S(=O)(=O)c2ccccn2)CC1
Show InChI InChI=1S/C30H37N7O3S/c1-3-6-30(38)35-13-10-23(11-14-35)19-37(41(39,40)29-7-4-5-12-33-29)26-16-25-15-24(17-31)8-9-28(25)36(20-26)21-27-18-32-22-34(27)2/h4-5,7-9,12,15,18,22-23,26H,3,6,10-11,13-14,16,19-21H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476676
PNG
(CHEMBL231662)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CC1CCN(CC1)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C31H39N7O4S/c1-31(2,3)42-30(39)36-13-10-23(11-14-36)19-38(43(40,41)29-7-5-6-12-34-29)26-16-25-15-24(17-32)8-9-28(25)37(20-26)21-27-18-33-22-35(27)4/h5-9,12,15,18,22-23,26H,10-11,13-14,16,19-21H2,1-4H3
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n/an/a 7n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476675
PNG
(CHEMBL233742)
Show SMILES COCCCN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C23H29N7O3S/c1-27-15-23(26-17-27)34(31,32)30(7-4-8-33-3)20-10-19-9-18(11-24)5-6-22(19)29(13-20)14-21-12-25-16-28(21)2/h5-6,9,12,15-17,20H,4,7-8,10,13-14H2,1-3H3
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n/an/a 7.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476677
PNG
(CHEMBL394086 | PB-90)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CC1CCN(CC1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C32H41N7O3S/c1-32(2,3)17-31(40)37-13-10-24(11-14-37)20-39(43(41,42)30-7-5-6-12-35-30)27-16-26-15-25(18-33)8-9-29(26)38(21-27)22-28-19-34-23-36(28)4/h5-9,12,15,19,23-24,27H,10-11,13-14,16-17,20-22H2,1-4H3
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n/an/a 7.80n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM13330
PNG
(N-[(6-chloro-2,1,3-benzothiadiazol-5-yl)methyl]-N-...)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(Cc1cc2nsnc2cc1Cl)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H23ClN8O2S2/c1-34-17-30-13-22(34)16-35-15-21(9-19-8-18(12-29)5-6-26(19)35)36(40(37,38)27-4-2-3-7-31-27)14-20-10-24-25(11-23(20)28)33-39-32-24/h2-8,10-11,13,17,21H,9,14-16H2,1H3
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n/an/a 10n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476674
PNG
(CHEMBL394407 | PB-95)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CC1CCN(CC1)C(=O)c1ccccc1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C33H35N7O3S/c1-37-24-35-20-30(37)23-39-22-29(18-28-17-26(19-34)10-11-31(28)39)40(44(42,43)32-9-5-6-14-36-32)21-25-12-15-38(16-13-25)33(41)27-7-3-2-4-8-27/h2-11,14,17,20,24-25,29H,12-13,15-16,18,21-23H2,1H3
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n/an/a 16n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
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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n/an/a 20n/an/an/an/an/an/a



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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476684
PNG
(CHEMBL392237)
Show SMILES CC(C)COC(=O)N1CCC(CN(C2CN(Cc3cncn3C)c3ccc(cc3C2)C#N)S(=O)(=O)c2ccccn2)CC1
Show InChI InChI=1S/C31H39N7O4S/c1-23(2)21-42-31(39)36-12-9-24(10-13-36)18-38(43(40,41)30-6-4-5-11-34-30)27-15-26-14-25(16-32)7-8-29(26)37(19-27)20-28-17-33-22-35(28)3/h4-8,11,14,17,22-24,27H,9-10,12-13,15,18-21H2,1-3H3
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n/an/a 25n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM282
PNG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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n/an/a 30n/an/an/an/a7.625



Birla Institute of Technology & Science-Pilani, Hyderabad Campus



Assay Description
Supercoiling assay was performed using the commercially available kit (DNA gyrase supercoiling assay kit: SAS4001) from Inspiralis Pvt.limited, Norwi...


Chem Biol Drug Des 86: 918-25 (2015)


Article DOI: 10.1111/cbdd.12529
BindingDB Entry DOI: 10.7270/Q2610Z29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Staphylococcus aureus)
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysi...


Bioorg Med Chem 22: 5970-87 (2014)


Article DOI: 10.1016/j.bmc.2014.09.008
BindingDB Entry DOI: 10.7270/Q23X89MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50476683
PNG
(CHEMBL234161)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC1CCNCC1)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C25H32N8O2S/c1-30-16-25(29-18-30)36(34,35)33(13-19-5-7-27-8-6-19)22-10-21-9-20(11-26)3-4-24(21)32(14-22)15-23-12-28-17-31(23)2/h3-4,9,12,16-19,22,27H,5-8,10,13-15H2,1-2H3
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n/an/a 105n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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n/an/a 125n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity


Bioorg Med Chem 22: 5970-87 (2014)


Article DOI: 10.1016/j.bmc.2014.09.008
BindingDB Entry DOI: 10.7270/Q23X89MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM282
PNG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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n/an/a 125n/an/an/an/a7.5n/a



Birla Institute of Technology & Science-Pilani, Hyderabad Campus



Assay Description
Initially, equimolar quantities of about 0.5µM each of E. coli gyraseA and S. aureus gyraseB were incubated for a period of 45 min with salmon sperm ...


Chem Biol Drug Des 86: 918-25 (2015)


Article DOI: 10.1111/cbdd.12529
BindingDB Entry DOI: 10.7270/Q2610Z29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Birla Institute of Technology&Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incu...


Eur J Med Chem 103: 1-16 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.032
BindingDB Entry DOI: 10.7270/Q2KS6TBH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@H](-[#8])-[#6@@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6]
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25-,26+,29-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) after 2 hrs


Eur J Med Chem 70: 143-53 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.025
BindingDB Entry DOI: 10.7270/Q2T72JWH
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 250n/an/an/an/an/an/a



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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 300n/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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 400n/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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM13329
PNG
(N-[(1-bromonaphthalen-2-yl)methyl]-N-{6-cyano-1-[(...)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(Cc1ccc2ccccc2c1Br)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C31H27BrN6O2S/c1-36-21-34-17-27(36)20-37-19-26(15-25-14-22(16-33)9-12-29(25)37)38(41(39,40)30-8-4-5-13-35-30)18-24-11-10-23-6-2-3-7-28(23)31(24)32/h2-14,17,21,26H,15,18-20H2,1H3
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n/an/a 440n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
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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n/an/a 800n/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)


Article DOI: 10.1021/acs.jmedchem.5b01092
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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n/an/a 800n/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)


Article DOI: 10.1021/acs.jmedchem.5b01092
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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n/an/a 800n/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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50366824
PNG
(Avelox | MOXIFLOXACIN | Moxifl-oxacin)
Show SMILES COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 |r|
Show InChI InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
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n/an/a 810n/an/an/an/a7.5n/a



Birla Institute of Technology & Science-Pilani, Hyderabad Campus



Assay Description
Initially, equimolar quantities of about 0.5µM each of E. coli gyraseA and S. aureus gyraseB were incubated for a period of 45 min with salmon sperm ...


Chem Biol Drug Des 86: 918-25 (2015)


Article DOI: 10.1111/cbdd.12529
BindingDB Entry DOI: 10.7270/Q2610Z29
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50126842
PNG
(CHEMBL3628523)
Show SMILES CCN1CCN(CCCOc2ccc(Nc3c(cnc4ccc(OC)cc34)C(O)=O)cc2)CC1
Show InChI InChI=1S/C26H32N4O4/c1-3-29-12-14-30(15-13-29)11-4-16-34-20-7-5-19(6-8-20)28-25-22-17-21(33-2)9-10-24(22)27-18-23(25)26(31)32/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,27,28)(H,31,32)
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n/an/a 860n/an/an/an/an/an/a



Birla Institute of Technology&Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incu...


Eur J Med Chem 103: 1-16 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.032
BindingDB Entry DOI: 10.7270/Q2KS6TBH
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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n/an/a 900n/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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Secreted chorismate mutase


(Mycobacterium tuberculosis H37Rv)
BDBM108084
PNG
(3-((5-nitrothiophen-2-yl)methylene)indolin-2-one (...)
Show SMILES [O-][N+](=O)c1ccc(\C=C2/C(=O)Nc3ccccc23)s1
Show InChI InChI=1S/C13H8N2O3S/c16-13-10(9-3-1-2-4-11(9)14-13)7-8-5-6-12(19-8)15(17)18/h1-7H,(H,14,16)/b10-7-
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n/an/a 930n/an/an/an/an/a37



Birla Institute of Technology & Science-Pilani, Hyderabad Campus, Shameerpet, R.R. District, Hyderabad, Andhra Pradesh, 500078, India



Assay Description
The reaction was initiated by the addition of 150pmoles of enzyme to a mixture of inhibitor (40µM, 20 µM, 10 µM, 5 µM, 1 µM ...


Chem Biol Drug Des 83: 498-506 (2014)


Article DOI: 10.1111/cbdd.12265
BindingDB Entry DOI: 10.7270/Q2F76B65
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50126828
PNG
(CHEMBL3628358)
Show SMILES CCOC(=O)c1cnc2ccc(cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1)C(F)(F)F
Show InChI InChI=1S/C28H33F3N4O3/c1-3-34-13-15-35(16-14-34)12-5-17-38-22-9-7-21(8-10-22)33-26-23-18-20(28(29,30)31)6-11-25(23)32-19-24(26)27(36)37-4-2/h6-11,18-19H,3-5,12-17H2,1-2H3,(H,32,33)
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n/an/a 970n/an/an/an/an/an/a



Birla Institute of Technology&Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incu...


Eur J Med Chem 103: 1-16 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.032
BindingDB Entry DOI: 10.7270/Q2KS6TBH
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50126797
PNG
(CHEMBL3628440)
Show SMILES NNC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C23H27N5O3/c24-27-23(29)20-16-25-21-5-2-1-4-19(21)22(20)26-17-6-8-18(9-7-17)31-13-3-10-28-11-14-30-15-12-28/h1-2,4-9,16H,3,10-15,24H2,(H,25,26)(H,27,29)
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n/an/a 970n/an/an/an/an/an/a



Birla Institute of Technology&Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incu...


Eur J Med Chem 103: 1-16 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.032
BindingDB Entry DOI: 10.7270/Q2KS6TBH
More data for this
Ligand-Target Pair
Secreted chorismate mutase


(Mycobacterium tuberculosis H37Rv)
BDBM22787
PNG
(1-acetyl-2,3-dihydro-1H-indole-2,3-dione | Acetyli...)
Show SMILES CC(=O)N1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3
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n/an/a 990n/an/an/an/an/a37



Birla Institute of Technology & Science-Pilani, Hyderabad Campus, Shameerpet, R.R. District, Hyderabad, Andhra Pradesh, 500078, India



Assay Description
The reaction was initiated by the addition of 150pmoles of enzyme to a mixture of inhibitor (40µM, 20 µM, 10 µM, 5 µM, 1 µM ...


Chem Biol Drug Des 83: 498-506 (2014)


Article DOI: 10.1111/cbdd.12265
BindingDB Entry DOI: 10.7270/Q2F76B65
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM13326
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid (1-Bromonaph...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(Cc1ccc2ccccc2c1Br)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C30H28BrN7O2S/c1-35-18-29(34-20-35)41(39,40)38(15-23-9-8-22-5-3-4-6-27(22)30(23)31)25-12-24-11-21(13-32)7-10-28(24)37(16-25)17-26-14-33-19-36(26)2/h3-11,14,18-20,25H,12,15-17H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase


J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
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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n/an/a 1.00E+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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Secreted chorismate mutase


(Mycobacterium tuberculosis H37Rv)
BDBM108083
PNG
(3-(4-nitrobenzylidene)indolin-2-one (Compound 24))
Show SMILES [O-][N+](=O)c1ccc(\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C15H10N2O3/c18-15-13(12-3-1-2-4-14(12)16-15)9-10-5-7-11(8-6-10)17(19)20/h1-9H,(H,16,18)/b13-9-
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n/an/a 1.01E+3n/an/an/an/an/a37



Birla Institute of Technology & Science-Pilani, Hyderabad Campus, Shameerpet, R.R. District, Hyderabad, Andhra Pradesh, 500078, India



Assay Description
The reaction was initiated by the addition of 150pmoles of enzyme to a mixture of inhibitor (40µM, 20 µM, 10 µM, 5 µM, 1 µM ...


Chem Biol Drug Des 83: 498-506 (2014)


Article DOI: 10.1111/cbdd.12265
BindingDB Entry DOI: 10.7270/Q2F76B65
More data for this
Ligand-Target Pair
Secreted chorismate mutase


(Mycobacterium tuberculosis H37Rv)
BDBM11022
PNG
(2,3-dihydro-1H-indole-2,3-dione | CHEMBL326294 | I...)
Show SMILES O=C1Nc2ccccc2C1=O
Show InChI InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
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n/an/a 1.08E+3n/an/an/an/an/a37



Birla Institute of Technology & Science-Pilani, Hyderabad Campus, Shameerpet, R.R. District, Hyderabad, Andhra Pradesh, 500078, India



Assay Description
The reaction was initiated by the addition of 150pmoles of enzyme to a mixture of inhibitor (40µM, 20 µM, 10 µM, 5 µM, 1 µM ...


Chem Biol Drug Des 83: 498-506 (2014)


Article DOI: 10.1111/cbdd.12265
BindingDB Entry DOI: 10.7270/Q2F76B65
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Staphylococcus aureus)
BDBM50497467
PNG
(CHEMBL3344011)
Show SMILES OC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C18H16FN3O3/c19-12-6-9-14-15(10-12)22-18(21-14)11-4-7-13(8-5-11)20-16(23)2-1-3-17(24)25/h4-10H,1-3H2,(H,20,23)(H,21,22)(H,24,25)
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n/an/a 1.13E+3n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysi...


Bioorg Med Chem 22: 5970-87 (2014)


Article DOI: 10.1016/j.bmc.2014.09.008
BindingDB Entry DOI: 10.7270/Q23X89MP
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50126391
PNG
(CHEMBL3628453)
Show SMILES CCN1CCN(CCCNc2ccc(Nc3c(cnc4ccc(F)cc34)C(=O)NN)cc2)CC1
Show InChI InChI=1S/C25H32FN7O/c1-2-32-12-14-33(15-13-32)11-3-10-28-19-5-7-20(8-6-19)30-24-21-16-18(26)4-9-23(21)29-17-22(24)25(34)31-27/h4-9,16-17,28H,2-3,10-15,27H2,1H3,(H,29,30)(H,31,34)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Birla Institute of Technology&Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in ATPase activity incu...


Eur J Med Chem 103: 1-16 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.032
BindingDB Entry DOI: 10.7270/Q2KS6TBH
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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n/an/a 1.20E+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)


Article DOI: 10.1021/acs.jmedchem.5b01092
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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n/an/a 1.20E+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)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50497467
PNG
(CHEMBL3344011)
Show SMILES OC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C18H16FN3O3/c19-12-6-9-14-15(10-12)22-18(21-14)11-4-7-13(8-5-11)20-16(23)2-1-3-17(24)25/h4-10H,1-3H2,(H,20,23)(H,21,22)(H,24,25)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity


Bioorg Med Chem 22: 5970-87 (2014)


Article DOI: 10.1016/j.bmc.2014.09.008
BindingDB Entry DOI: 10.7270/Q23X89MP
More data for this
Ligand-Target Pair
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