Found 204 hits with Last Name = 'leung' and Initial = 'kh' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Sodium/nucleoside cotransporter 1
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | Reactome pathway
KEGG
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| Article
PubMed
| 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Solute carrier family 28 member 3
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB
Reactome pathway
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CHEMBL
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PDB
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Similars
| DrugBank
Article
PubMed
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT3 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 5 mins by sci... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Solute carrier family 28 member 3
(Homo sapiens (Human)) | BDBM50088517
(CHEBI:16704 | Uridine)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 | PDB
Reactome pathway
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| Article
PubMed
| 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT3 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 5 mins by sci... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Sodium/nucleoside cotransporter 1
(Homo sapiens (Human)) | BDBM50088517
(CHEBI:16704 | Uridine)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 | Reactome pathway
KEGG
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| Article
PubMed
| 5.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Sodium/nucleoside cotransporter 2
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | Reactome pathway
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| Article
PubMed
| 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT2 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
1-phosphatidylinositol phosphodiesterase
(Bacillus cereus) | BDBM50555554
(CHEMBL4751563)Show SMILES [K;v0+].[#16-]-[#6](=S)-[#8]-[#6]-1-[#6]-[#6]-2-[#6]-[#6]-[#6]-1-[#6]-2 | PDB
MMDB
KEGG
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B.MOAD
DrugBank
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| PC cid
PC sid
UniChem
| Article
PubMed
| 6.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Bacillus cereus phospholipase C by amplex red assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K |
More data for this
Ligand-Target Pair | |
1-phosphatidylinositol phosphodiesterase
(Bacillus cereus) | BDBM50555553
(CHEMBL4764001)Show SMILES CCCCCOC(=O)CC(CSP([O-])(=O)OCC[N+](C)(C)C)C(=O)OCCCCC | PDB
MMDB
KEGG
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| PC cid
PC sid
UniChem
| Article
PubMed
| 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Bacillus cereus phospholipase C using L-alpha-phosphatidylcholine as substrate by Lineweaver-Burk plot analysis |
Citation and Details
Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K |
More data for this
Ligand-Target Pair | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50138530
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14?/m1/s1 | PDB
Reactome pathway
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| Article
PubMed
| 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ENT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB
Reactome pathway
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| Article
PubMed
| 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ENT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Sodium/nucleoside cotransporter 2
(Homo sapiens (Human)) | BDBM50088517
(CHEBI:16704 | Uridine)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 | Reactome pathway
KEGG
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MCE
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PC cid
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PDB
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| Article
PubMed
| 3.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT2 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Sodium/nucleoside cotransporter 1
(Homo sapiens (Human)) | BDBM50138530
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14?/m1/s1 | Reactome pathway
KEGG
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| Article
PubMed
| 3.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50088517
(CHEBI:16704 | Uridine)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 | PDB
Reactome pathway
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| Article
PubMed
| 5.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ENT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
1-phosphatidylinositol phosphodiesterase
(Bacillus cereus) | BDBM50555552
(CHEMBL4785156) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Bacillus cereus PC-phospholipase C using phosphoryl-choline as substrate by molybdenum blue dye based assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K |
More data for this
Ligand-Target Pair | |
Equilibrative nucleoside transporter 2
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | UniProtKB/SwissProt
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| Article
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| 1.06E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ENT2 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Solute carrier family 28 member 3
(Homo sapiens (Human)) | BDBM50138530
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14?/m1/s1 | PDB
Reactome pathway
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| Article
PubMed
| 1.26E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT3 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 5 mins by sci... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Equilibrative nucleoside transporter 2
(Homo sapiens (Human)) | BDBM50138530
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14?/m1/s1 | UniProtKB/SwissProt
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| Article
PubMed
| 1.89E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ENT2 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Sodium/nucleoside cotransporter 2
(Homo sapiens (Human)) | BDBM50138530
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12 Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14?/m1/s1 | Reactome pathway
KEGG
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| Article
PubMed
| 2.31E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human CNT2 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Equilibrative nucleoside transporter 2
(Homo sapiens (Human)) | BDBM50088517
(CHEBI:16704 | Uridine)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 | UniProtKB/SwissProt
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| 2.42E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human ENT2 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by sc... |
Drug Metab Dispos 41: 916-22 (2013)
Article DOI: 10.1124/dmd.112.049858
BindingDB Entry DOI: 10.7270/Q21N82VJ |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507151
(CHEMBL4438274)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(Br)cc4)n3)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C26H20BrN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507140
(CHEMBL4440514)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(cc4)[N+]([O-])=O)n3)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C26H20N4O8S/c1-11-21(33)19(15-10-39-25(28-15)29-27-9-13-4-6-14(7-5-13)30(36)37)23-20(22(11)34)26(3)17(38-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 2A
(Homo sapiens (Human)) | BDBM50596053
(CHEMBL5173876) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507150
(CHEMBL4440114)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(Cl)cc4)n3)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C26H20ClN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Alpha-ketoglutarate-dependent dioxygenase FTO
(Homo sapiens (Human)) | BDBM50606681
(CHEMBL5219846)Show SMILES OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])=O)ccc1O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507155
(CHEMBL4587610)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4cccc(c4)[N+]([O-])=O)n3)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C26H20N4O8S/c1-11-21(33)19(15-10-39-25(28-15)29-27-9-13-5-4-6-14(7-13)30(36)37)23-20(22(11)34)26(3)17(38-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM11995
(2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac...)Show InChI InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17) | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of Tdp1 (unknown origin) |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507156
(CHEMBL4475772)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(F)cc4)n3)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C26H20FN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507139
(CHEMBL4446104)Show SMILES COc1ccc(\C=N\Nc2nc(cs2)-c2c3OC4=CC(O)=C(C(C)=O)C(=O)[C@]4(C)c3c(O)c(C)c2O)cc1 |r,t:18,21| Show InChI InChI=1S/C27H23N3O7S/c1-12-22(33)20(16-11-38-26(29-16)30-28-10-14-5-7-15(36-4)8-6-14)24-21(23(12)34)27(3)18(37-24)9-17(32)19(13(2)31)25(27)35/h5-11,32-34H,1-4H3,(H,29,30)/b28-10+/t27-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507153
(CHEMBL4551119)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccccc4)n3)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C26H21N3O6S/c1-12-21(32)19(15-11-36-25(28-15)29-27-10-14-7-5-4-6-8-14)23-20(22(12)33)26(3)17(35-23)9-16(31)18(13(2)30)24(26)34/h4-11,31-33H,1-3H3,(H,28,29)/b27-10+/t26-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507152
(CHEMBL4436400)Show SMILES COc1cc(\C=N\Nc2nc(cs2)-c2c3OC4=CC(O)=C(C(C)=O)C(=O)[C@]4(C)c3c(O)c(C)c2O)ccc1O |r,t:17,20| Show InChI InChI=1S/C27H23N3O8S/c1-11-22(34)20(14-10-39-26(29-14)30-28-9-13-5-6-15(32)17(7-13)37-4)24-21(23(11)35)27(3)18(38-24)8-16(33)19(12(2)31)25(27)36/h5-10,32-35H,1-4H3,(H,29,30)/b28-9+/t27-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 5C
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4E
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4D
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4C
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4B
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 2A
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 3A
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | Reactome pathway
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 6A
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lysine-specific demethylase 6B
(Homo sapiens (Human)) | BDBM50396018
(CHEMBL1230640)Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | PDB
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TBA
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Alpha-ketoglutarate-dependent dioxygenase FTO
(Homo sapiens (Human)) | BDBM50606682
(CHEMBL5220094)Show SMILES OC(=O)CNC(=O)c1nc(Nc2ccc(cn2)[N+]([O-])=O)ccc1O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM81347
(L2037 (beta-lapachone))Show InChI InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3 | PDB
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| n/a | n/a | 360 | n/a | n/a | n/a | n/a | n/a | n/a |
Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tdp1 using 5'-biotin-GATCTAAAAGACTT-pY-3' as substrate measured after 20 mins by AlphaScreen assay |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 3A
(Homo sapiens (Human)) | BDBM50596053
(CHEMBL5173876) | Reactome pathway
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Alpha-ketoglutarate-dependent dioxygenase FTO
(Homo sapiens (Human)) | BDBM50606686
(CHEMBL5219336)Show SMILES CNC(=O)c1ccc(Nc2ccc(O)c(n2)C(=O)NCC(O)=O)cc1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507154
(CHEMBL4533174)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(O)cc4)n3)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C26H21N3O7S/c1-11-21(33)19(15-10-37-25(28-15)29-27-9-13-4-6-14(31)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)30)24(26)35/h4-10,31-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507148
(CHEMBL4455616)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(Nc4ccccc4)n3)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C25H20N2O6S/c1-11-20(30)18(14-10-34-24(27-14)26-13-7-5-4-6-8-13)22-19(21(11)31)25(3)16(33-22)9-15(29)17(12(2)28)23(25)32/h4-10,29-31H,1-3H3,(H,26,27)/t25-/m0/s1 | PDB
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Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc... |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Alpha-ketoglutarate-dependent dioxygenase FTO
(Homo sapiens (Human)) | BDBM50606684
(CHEMBL5220148) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Alpha-ketoglutarate-dependent dioxygenase FTO
(Homo sapiens (Human)) | BDBM50606685
(CHEMBL5219099)Show SMILES COC(=O)c1ccc(Nc2ccc(O)c(n2)C(=O)NCC(O)=O)cc1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83 |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50388602
(FURAMIDINE)Show SMILES NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(N)=N |w:1.0,20.23| Show InChI InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22) | PDB
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| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507143
(CHEMBL4570018)Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3C(=O)CSC#N)[C@@]2(C)C1=O |r,c:3,t:6| Show InChI InChI=1S/C19H15NO7S/c1-7-15(24)13(10(23)5-28-6-20)17-14(16(7)25)19(3)11(27-17)4-9(22)12(8(2)21)18(19)26/h4,22,24-25H,5H2,1-3H3/t19-/m0/s1 | PDB
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| n/a | n/a | 1.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of Tdp1 (unknown origin) |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
Tyrosyl-DNA phosphodiesterase 1
(Homo sapiens (Human)) | BDBM50507141
(CHEMBL4457603)Show SMILES COc1cc(\C=C2/SC(=S)N(C2=O)c2ccc(cc2)[N+]([O-])=O)cc(Br)c1O Show InChI InChI=1S/C17H11BrN2O5S2/c1-25-13-7-9(6-12(18)15(13)21)8-14-16(22)19(17(26)27-14)10-2-4-11(5-3-10)20(23)24/h2-8,21H,1H3/b14-8- | PDB
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| n/a | n/a | 1.08E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Siberian Branch of the Russian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 |
Eur J Med Chem 161: 581-593 (2019)
Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F |
More data for this
Ligand-Target Pair | |
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