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Compile Data Set for Download or QSAR

Found 22 hits from Central University of Punjab   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Steryl-sulfatase


(Homo sapiens (human))
BDBM50188235
PNG
(CHEMBL3827021)
Show SMILES NS(=O)(=O)Oc1ccc2C3CCCCCCCCCCC3C(=O)Oc2c1
Show InChI InChI=1S/C19H27NO5S/c20-26(22,23)25-14-11-12-16-15-9-7-5-3-1-2-4-6-8-10-17(15)19(21)24-18(16)13-14/h11-13,15,17H,1-10H2,(H2,20,22,23)
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n/an/a 1n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of placental sulphatase (unknown origin)


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM9475
PNG
(4-(1H-Imidazol-1-ylmethyl)-7-phenoxy-2H-chromen-2-...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
Show InChI InChI=1S/C19H14N2O3/c22-19-10-14(12-21-9-8-20-13-21)17-7-6-16(11-18(17)24-19)23-15-4-2-1-3-5-15/h1-11,13H,12H2
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n/an/a 51n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal aromatase using testosterone as substrate


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50180683
PNG
(CHEMBL3818720)
Show SMILES COc1ccc2c(Cc3ccccc3)c(-c3ccc(Cl)cc3)c(=O)oc2c1
Show InChI InChI=1S/C23H17ClO3/c1-26-18-11-12-19-20(13-15-5-3-2-4-6-15)22(23(25)27-21(19)14-18)16-7-9-17(24)10-8-16/h2-12,14H,13H2,1H3
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n/an/a 80n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human MCF7 cells using [1beta-3H]androstenedione as substrate measured after 1 hr by liquid scintillation counting method


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM50436204
PNG
(CHEMBL109037)
Show SMILES NC(Cc1cc(O)c(O)cc1O)C(O)=O
Show InChI InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)
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n/an/a 110n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of human APE1 after 25 mins by fluorescence assay


J Med Chem 57: 10241-56 (2014)


Article DOI: 10.1021/jm500865u
BindingDB Entry DOI: 10.7270/Q2XW4MD9
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50188234
PNG
(CHEMBL269221)
Show SMILES Cc1cc(=O)oc2ccc(OS(N)(=O)=O)cc12
Show InChI InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-3-2-7(5-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)
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n/an/a 380n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of sulphatase in human MCF7 cells assessed as inhibition of E1-STS activity


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) preincubated for 10 mins in presence of NADPH generating system followed by addition of dibenzylfluorescein ...


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM50030281
PNG
(CHEMBL1870764)
Show SMILES OC(=O)c1cc2cccc([N+]([O-])=O)c2[nH]1
Show InChI InChI=1S/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of human APE1 after 25 mins by fluorescence assay


J Med Chem 57: 10241-56 (2014)


Article DOI: 10.1021/jm500865u
BindingDB Entry DOI: 10.7270/Q2XW4MD9
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM50030282
PNG
(CHEBI:51052 | LUCANTHONE | Lucanthone)
Show SMILES CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
Show InChI InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of human APE1 after 25 mins by fluorescence assay


J Med Chem 57: 10241-56 (2014)


Article DOI: 10.1021/jm500865u
BindingDB Entry DOI: 10.7270/Q2XW4MD9
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human MCF7 cells using [1beta-3H]androstenedione as substrate measured after 1 hr by liquid scintillation counting method


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM120842
PNG
(2,4‐dichloro‐6‐{2‐phenyl&#...)
Show SMILES Oc1c(Cl)cc(Cl)cc1C1Nc2ccccc2-c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C22H15Cl2N3O/c23-14-10-16(21(28)17(24)11-14)22-25-18-9-5-4-8-15(18)20-12-19(26-27(20)22)13-6-2-1-3-7-13/h1-12,22,25,28H
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n/an/a 1.10E+4n/an/an/an/an/an/a



Central University of Punjab



Assay Description
The reaction mixture contained 1.5 mL of 50 mM potassium phosphate buffer (pH 7.5), 1 mL test sample solutions (5, 10, 25, 50, and 100 µM) was d...


Bioorg Chem 57: 57-64 (2014)


Article DOI: 10.1016/j.bioorg.2014.08.007
BindingDB Entry DOI: 10.7270/Q22Z146M
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92557
PNG
(Neoflavonoid, 9)
Show SMILES COc1cc(cc(OC)c1OC(C)=O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) preincubated for 10 mins in presence of NADPH generating system followed by addition of dibenzylfluorescein ...


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM92556
PNG
(Neoflavonoid, 8)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C18H16O7/c1-21-15-3-9(4-16(22-2)18(15)20)10-6-17(19)25-12-7-14-13(5-11(10)12)23-8-24-14/h3-5,7,10,20H,6,8H2,1-2H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin) preincubated for 10 mins in presence of NADPH generating system followed by addition of dibenzylfluorescein ...


Eur J Med Chem 119: 141-68 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.087
BindingDB Entry DOI: 10.7270/Q29Z96V5
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM120843
PNG
(5‐(3‐nitrophenyl)‐2‐phenyl...)
Show SMILES [O-][N+](=O)c1cccc(c1)C1Nc2ccccc2-c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C22H16N4O2/c27-26(28)17-10-6-9-16(13-17)22-23-19-12-5-4-11-18(19)21-14-20(24-25(21)22)15-7-2-1-3-8-15/h1-14,22-23H
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n/an/a 2.09E+4n/an/an/an/an/an/a



Central University of Punjab



Assay Description
The reaction mixture contained 1.5 mL of 50 mM potassium phosphate buffer (pH 7.5), 1 mL test sample solutions (5, 10, 25, 50, and 100 µM) was d...


Bioorg Chem 57: 57-64 (2014)


Article DOI: 10.1016/j.bioorg.2014.08.007
BindingDB Entry DOI: 10.7270/Q22Z146M
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50116793
PNG
(CHEMBL3612750)
Show SMILES Br.CCCCCCCCCCc1c(C)c2ccc(cc2oc1=O)N(CC)CCCC(O)=O
Show InChI InChI=1S/C26H39NO4.BrH/c1-4-6-7-8-9-10-11-12-14-23-20(3)22-17-16-21(19-24(22)31-26(23)30)27(5-2)18-13-15-25(28)29;/h16-17,19H,4-15,18H2,1-3H3,(H,28,29);1H
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n/an/a 2.16E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Src kinase domain (unknown origin) using AEEEIYGEFEAKKKK as substrate preincubated for 10 mins followed by substrate/ATP ad...


Eur J Med Chem 101: 476-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.010
BindingDB Entry DOI: 10.7270/Q2C53NN8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM83209
PNG
(7-amino-4-(trifluoromethyl)-1-benzopyran-2-one | 7...)
Show SMILES Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F
Show InChI InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2
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n/an/a 3.09E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Src kinase domain (unknown origin) using AEEEIYGEFEAKKKK as substrate preincubated for 10 mins followed by substrate/ATP ad...


Eur J Med Chem 101: 476-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.010
BindingDB Entry DOI: 10.7270/Q2C53NN8
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM35440
PNG
(ALLOPURINOL | MLS000069453 | SMR000059083 | cid_20...)
Show SMILES O=c1[nH]cnc2n[nH]cc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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n/an/a 3.16E+4n/an/an/an/an/an/a



Central University of Punjab



Assay Description
The reaction mixture contained 1.5 mL of 50 mM potassium phosphate buffer (pH 7.5), 1 mL test sample solutions (5, 10, 25, 50, and 100 µM) was d...


Bioorg Chem 57: 57-64 (2014)


Article DOI: 10.1016/j.bioorg.2014.08.007
BindingDB Entry DOI: 10.7270/Q22Z146M
More data for this
Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM50110729
PNG
(CHEMBL3605908)
Show SMILES Oc1c(Cl)cc(Cl)cc1\C=N\c1c(ncn1Cc1ccccc1Cl)C#N
Show InChI InChI=1S/C18H11Cl3N4O/c19-13-5-12(17(26)15(21)6-13)8-23-18-16(7-22)24-10-25(18)9-11-3-1-2-4-14(11)20/h1-6,8,10,26H,9H2/b23-8+
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n/an/a 3.49E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2 alpha assessed as reduction in enzyme-mediated kinetoplast DNA decatenation incubated for 30 mins by ethidium bro...


Bioorg Med Chem 23: 5654-61 (2015)


Article DOI: 10.1016/j.bmc.2015.07.020
BindingDB Entry DOI: 10.7270/Q2XK8HBK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50116794
PNG
(CHEMBL3612749)
Show SMILES Br.CCCCCCc1c(C)c2ccc(cc2oc1=O)N(CC)CCCC(O)=O
Show InChI InChI=1S/C22H31NO4.BrH/c1-4-6-7-8-10-19-16(3)18-13-12-17(15-20(18)27-22(19)26)23(5-2)14-9-11-21(24)25;/h12-13,15H,4-11,14H2,1-3H3,(H,24,25);1H
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n/an/a 3.65E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Src kinase domain (unknown origin) using AEEEIYGEFEAKKKK as substrate preincubated for 10 mins followed by substrate/ATP ad...


Eur J Med Chem 101: 476-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.010
BindingDB Entry DOI: 10.7270/Q2C53NN8
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50423917
PNG
(2-(3-Phenyl-1Hpyrazol- 5-yl)aniline (10) | CHEMBL2...)
Show SMILES Nc1ccccc1-c1cc(n[nH]1)-c1ccccc1
Show InChI InChI=1S/C15H13N3/c16-13-9-5-4-8-12(13)15-10-14(17-18-15)11-6-2-1-3-7-11/h1-10H,16H2,(H,17,18)
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n/an/a 4.17E+4n/an/an/an/an/an/a



Central University of Punjab



Assay Description
The reaction mixture contained 1.5 mL of 50 mM potassium phosphate buffer (pH 7.5), 1 mL test sample solutions (5, 10, 25, 50, and 100 µM) was d...


Bioorg Chem 57: 57-64 (2014)


Article DOI: 10.1016/j.bioorg.2014.08.007
BindingDB Entry DOI: 10.7270/Q22Z146M
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM120841
PNG
(5‐(3,4‐dimethoxyphenyl)‐2‐...)
Show SMILES COc1ccc(cc1OC)C1Nc2ccccc2-c2cc(nn12)-c1ccccc1
Show InChI InChI=1S/C24H21N3O2/c1-28-22-13-12-17(14-23(22)29-2)24-25-19-11-7-6-10-18(19)21-15-20(26-27(21)24)16-8-4-3-5-9-16/h3-15,24-25H,1-2H3
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n/an/a 4.37E+4n/an/an/an/an/an/a



Central University of Punjab



Assay Description
The reaction mixture contained 1.5 mL of 50 mM potassium phosphate buffer (pH 7.5), 1 mL test sample solutions (5, 10, 25, 50, and 100 µM) was d...


Bioorg Chem 57: 57-64 (2014)


Article DOI: 10.1016/j.bioorg.2014.08.007
BindingDB Entry DOI: 10.7270/Q22Z146M
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50116792
PNG
(CHEMBL3612751)
Show SMILES CCCCCCCCCCc1c(C)c2ccc(N)cc2oc1=O
Show InChI InChI=1S/C20H29NO2/c1-3-4-5-6-7-8-9-10-11-18-15(2)17-13-12-16(21)14-19(17)23-20(18)22/h12-14H,3-11,21H2,1-2H3
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n/an/a 7.35E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Src kinase domain (unknown origin) using AEEEIYGEFEAKKKK as substrate preincubated for 10 mins followed by substrate/ATP ad...


Eur J Med Chem 101: 476-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.010
BindingDB Entry DOI: 10.7270/Q2C53NN8
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Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12
Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
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n/an/a 7.84E+4n/an/an/an/an/an/a



Central University of Punjab

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2 alpha assessed as reduction in enzyme-mediated kinetoplast DNA decatenation incubated for 30 mins by ethidium bro...


Bioorg Med Chem 23: 5654-61 (2015)


Article DOI: 10.1016/j.bmc.2015.07.020
BindingDB Entry DOI: 10.7270/Q2XK8HBK
More data for this
Ligand-Target Pair