Found 137 hits with Last Name = 'gao' and Initial = 't' 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 |
|---|
Bifunctional purine biosynthesis protein ATIC
(Homo sapiens (Human)) | BDBM50277356
(CHEMBL4168306)Show SMILES Nc1nc2ccc(cc2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H19N5O8S/c21-20-23-14-6-5-12(9-13(14)18(29)24-20)34(32,33)25-11-3-1-10(2-4-11)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,25H,7-8H2,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human AICARFTase using AICAR as substrate incubated at 37 degC for 30 mins measured after overnight incubation at 4 degC |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair | |
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3
(Homo sapiens (Human)) | BDBM50277355
(CHEMBL4177183)Show SMILES Nc1nc2[nH]c(CC(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C15H18N6O7/c16-15-20-12-7(13(26)21-15)3-6(18-12)4-9(22)17-5-10(23)19-8(14(27)28)1-2-11(24)25/h3,8H,1-2,4-5H2,(H,17,22)(H,19,23)(H,24,25)(H,27,28)(H4,16,18,20,21,26)/t8-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.0780 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ... |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair | |
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3
(Homo sapiens (Human)) | BDBM50277352
(CHEMBL4162649)Show SMILES Nc1nc2[nH]c(CC(=O)NCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C19H26N6O7/c20-19-24-16-11(17(30)25-19)8-10(22-16)9-14(27)21-7-3-1-2-4-13(26)23-12(18(31)32)5-6-15(28)29/h8,12H,1-7,9H2,(H,21,27)(H,23,26)(H,28,29)(H,31,32)(H4,20,22,24,25,30)/t12-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ... |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520955
(CHEMBL4445123)Show SMILES C[C@@H](CN)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccccc3c12 |r| Show InChI InChI=1S/C23H22N2O2/c1-13-11-19(26)20(16-9-7-15(8-10-16)14(2)12-24)21-17-5-3-4-6-18(17)23(27)25-22(13)21/h3-11,14,26H,12,24H2,1-2H3,(H,25,27)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520970
(CHEMBL4452726)Show SMILES C[C@@H](N)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccc(C)cc3c12 |r| Show InChI InChI=1S/C23H22N2O2/c1-12-4-9-17-18(10-12)21-20(16-7-5-15(6-8-16)14(3)24)19(26)11-13(2)22(21)25-23(17)27/h4-11,14,26H,24H2,1-3H3,(H,25,27)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Capital Normal University
Curated by ChEMBL
| Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis |
Eur J Med Chem 64: 401-9 (2013)
Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520960
(CHEMBL4440222)Show SMILES C[C@@H](N)c1ccc(cc1)-c1c(O)cc(Cl)c2[nH]c(=O)c3ccccc3c12 |r| Show InChI InChI=1S/C21H17ClN2O2/c1-11(23)12-6-8-13(9-7-12)18-17(25)10-16(22)20-19(18)14-4-2-3-5-15(14)21(26)24-20/h2-11,25H,23H2,1H3,(H,24,26)/t11-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520972
(CHEMBL4527920)Show SMILES C[C@@H](N)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccccc3c12 |r| Show InChI InChI=1S/C22H20N2O2/c1-12-11-18(25)19(15-9-7-14(8-10-15)13(2)23)20-16-5-3-4-6-17(16)22(26)24-21(12)20/h3-11,13,25H,23H2,1-2H3,(H,24,26)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520949
(CHEMBL4564624)Show SMILES C[C@@H](CN)c1ccc(cc1)-c1c(O)cc(Cl)c2[nH]c(=O)c3ccccc3c12 |r| Show InChI InChI=1S/C22H19ClN2O2/c1-12(11-24)13-6-8-14(9-7-13)19-18(26)10-17(23)21-20(19)15-4-2-3-5-16(15)22(27)25-21/h2-10,12,26H,11,24H2,1H3,(H,25,27)/t12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520975
(CHEMBL4536593)Show SMILES COc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc(cc1)[C@@H](C)CN |r| Show InChI InChI=1S/C24H24N2O2/c1-14-12-20(28-3)21(17-10-8-16(9-11-17)15(2)13-25)22-18-6-4-5-7-19(18)24(27)26-23(14)22/h4-12,15H,13,25H2,1-3H3,(H,26,27)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520971
(CHEMBL4452595)Show SMILES C[C@@H](CN)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccc(C)cc3c12 |r| Show InChI InChI=1S/C24H24N2O2/c1-13-4-9-18-19(10-13)22-21(17-7-5-16(6-8-17)15(3)12-25)20(27)11-14(2)23(22)26-24(18)28/h4-11,15,27H,12,25H2,1-3H3,(H,26,28)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3
(Homo sapiens (Human)) | BDBM50277353
(CHEMBL4170578)Show SMILES Nc1nc2[nH]c(CC(=O)Nc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H20N6O7/c21-20-25-16-12(18(31)26-20)7-11(23-16)8-14(27)22-10-3-1-9(2-4-10)17(30)24-13(19(32)33)5-6-15(28)29/h1-4,7,13H,5-6,8H2,(H,22,27)(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ... |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50514996
(CHEMBL4587332)Show SMILES Nc1nc2[nH]c(CCNC(=O)c3cccc(c3)C(=O)NCc3ccccn3)cc2c(=O)[nH]1 Show InChI InChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)11-15(27-18)7-9-25-19(30)13-4-3-5-14(10-13)20(31)26-12-16-6-1-2-8-24-16/h1-6,8,10-11H,7,9,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis |
Eur J Med Chem 178: 329-340 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.013
BindingDB Entry DOI: 10.7270/Q2KW5KCQ |
More data for this
Ligand-Target Pair | |
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3
(Homo sapiens (Human)) | BDBM66082
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ... |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM149124
(US8962648, 1168 | US8962648, 1169)Show SMILES C[C@@H](CN)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3sccc3c12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50547703
(CHEMBL4763675)Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50547703
(CHEMBL4763675)Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520951
(CHEMBL4469640)Show SMILES C[C@@H](CN(C)C)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccc(C)cc3c12 |r| Show InChI InChI=1S/C26H28N2O2/c1-15-6-11-20-21(12-15)24-23(22(29)13-16(2)25(24)27-26(20)30)19-9-7-18(8-10-19)17(3)14-28(4)5/h6-13,17,29H,14H2,1-5H3,(H,27,30)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Protein kinase C delta type
(Homo sapiens (Human)) | BDBM50547703
(CHEMBL4763675)Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCdelta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520981
(CHEMBL4455498)Show SMILES C[C@@H](N(C)C)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccc(C)cc3c12 |r| Show InChI InChI=1S/C25H26N2O2/c1-14-6-11-19-20(12-14)23-22(21(28)13-15(2)24(23)26-25(19)29)18-9-7-17(8-10-18)16(3)27(4)5/h6-13,16,28H,1-5H3,(H,26,29)/t16-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM149099
(US8962648, 1122)Show SMILES C[C@@H](N)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3sccc3c12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM66082
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis |
Eur J Med Chem 178: 329-340 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.013
BindingDB Entry DOI: 10.7270/Q2KW5KCQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520957
(CHEMBL4458265)Show SMILES Cc1cc(O)c(-c2ccc(cc2)C2(CN)CC2)c2c1[nH]c(=O)c1ccccc21 Show InChI InChI=1S/C24H22N2O2/c1-14-12-19(27)20(15-6-8-16(9-7-15)24(13-25)10-11-24)21-17-4-2-3-5-18(17)23(28)26-22(14)21/h2-9,12,27H,10-11,13,25H2,1H3,(H,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520961
(CHEMBL4438486)Show SMILES C[C@@H](N(C)C)c1ccc(cc1)-c1c(O)cc(Cl)c2[nH]c(=O)c3ccccc3c12 |r| Show InChI InChI=1S/C23H21ClN2O2/c1-13(26(2)3)14-8-10-15(11-9-14)20-19(27)12-18(24)22-21(20)16-6-4-5-7-17(16)23(28)25-22/h4-13,27H,1-3H3,(H,25,28)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50514994
(CHEMBL4444154)Show SMILES Nc1nc2[nH]c(CCNC(=O)c3ccc(cc3)C(=O)NCc3ccccn3)cc2c(=O)[nH]1 Show InChI InChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)11-15(27-18)8-10-25-19(30)13-4-6-14(7-5-13)20(31)26-12-16-3-1-2-9-24-16/h1-7,9,11H,8,10,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis |
Eur J Med Chem 178: 329-340 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.013
BindingDB Entry DOI: 10.7270/Q2KW5KCQ |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50547704
(CHEMBL4754496)Show SMILES [H][C@]12C[C@@H](N)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50547705
(CHEMBL4758448)Show SMILES [H][C@]12C[C@@H](NC(C)=O)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50514993
(CHEMBL4435374)Show SMILES Nc1nc2[nH]c(CCNC(=O)c3ccc(cc3)C(=O)NCc3cccnc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)10-16(27-18)7-9-25-19(30)14-3-5-15(6-4-14)20(31)26-12-13-2-1-8-24-11-13/h1-6,8,10-11H,7,9,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis |
Eur J Med Chem 178: 329-340 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.013
BindingDB Entry DOI: 10.7270/Q2KW5KCQ |
More data for this
Ligand-Target Pair | |
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3
(Homo sapiens (Human)) | BDBM50277351
(CHEMBL4174018)Show SMILES Nc1nc2[nH]c(CC(=O)NCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C18H24N6O7/c19-18-23-15-10(16(29)24-18)7-9(21-15)8-13(26)20-6-2-1-3-12(25)22-11(17(30)31)4-5-14(27)28/h7,11H,1-6,8H2,(H,20,26)(H,22,25)(H,27,28)(H,30,31)(H4,19,21,23,24,29)/t11-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ... |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520954
(CHEMBL4451419)Show SMILES C[C@@H](N(C)C)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccccc3c12 |r| Show InChI InChI=1S/C24H24N2O2/c1-14-13-20(27)21(17-11-9-16(10-12-17)15(2)26(3)4)22-18-7-5-6-8-19(18)24(28)25-23(14)22/h5-13,15,27H,1-4H3,(H,25,28)/t15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50514995
(CHEMBL4552684)Show SMILES Nc1nc2[nH]c(CCNC(=O)c3ccc(cc3)C(=O)NCc3ccncc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)11-16(27-18)7-10-25-19(30)14-1-3-15(4-2-14)20(31)26-12-13-5-8-24-9-6-13/h1-6,8-9,11H,7,10,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis |
Eur J Med Chem 178: 329-340 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.013
BindingDB Entry DOI: 10.7270/Q2KW5KCQ |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50547710
(CHEMBL4777775)Show SMILES [H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(C)=O |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50514997
(CHEMBL4531384)Show SMILES Nc1nc2[nH]c(CCNC(=O)c3cccc(c3)C(=O)NCc3cccnc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)10-16(27-18)6-8-25-19(30)14-4-1-5-15(9-14)20(31)26-12-13-3-2-7-24-11-13/h1-5,7,9-11H,6,8,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 53 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis |
Eur J Med Chem 178: 329-340 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.013
BindingDB Entry DOI: 10.7270/Q2KW5KCQ |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520952
(CHEMBL4473141)Show SMILES C[C@@H](N)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3c(F)cccc3c12 |r| Show InChI InChI=1S/C22H19FN2O2/c1-11-10-17(26)18(14-8-6-13(7-9-14)12(2)24)20-15-4-3-5-16(23)19(15)22(27)25-21(11)20/h3-10,12,26H,24H2,1-2H3,(H,25,27)/t12-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 61 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520956
(CHEMBL4444190)Show SMILES C[C@@H](CN(C)C)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccccc3c12 |r| Show InChI InChI=1S/C25H26N2O2/c1-15-13-21(28)22(18-11-9-17(10-12-18)16(2)14-27(3)4)23-19-7-5-6-8-20(19)25(29)26-24(15)23/h5-13,16,28H,14H2,1-4H3,(H,26,29)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520976
(CHEMBL4534841)Show SMILES C[C@@H](CN)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3c(F)cccc3c12 |r| Show InChI InChI=1S/C23H21FN2O2/c1-12-10-18(27)19(15-8-6-14(7-9-15)13(2)11-25)21-16-4-3-5-17(24)20(16)23(28)26-22(12)21/h3-10,13,27H,11,25H2,1-2H3,(H,26,28)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520962
(CHEMBL4534499)Show SMILES C[C@@H](CN(C)C)c1ccc(cc1)-c1c(O)cc(Cl)c2[nH]c(=O)c3ccccc3c12 |r| Show InChI InChI=1S/C24H23ClN2O2/c1-14(13-27(2)3)15-8-10-16(11-9-15)21-20(28)12-19(25)23-22(21)17-6-4-5-7-18(17)24(29)26-23/h4-12,14,28H,13H2,1-3H3,(H,26,29)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50514992
(CHEMBL4522253)Show SMILES Nc1nc2[nH]c(CCNC(=O)c3cccc(c3)C(=O)NCc3ccncc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C22H21N7O3/c23-22-28-18-17(21(32)29-22)11-16(27-18)6-9-25-19(30)14-2-1-3-15(10-14)20(31)26-12-13-4-7-24-8-5-13/h1-5,7-8,10-11H,6,9,12H2,(H,25,30)(H,26,31)(H4,23,27,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis |
Eur J Med Chem 178: 329-340 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.013
BindingDB Entry DOI: 10.7270/Q2KW5KCQ |
More data for this
Ligand-Target Pair | |
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3
(Homo sapiens (Human)) | BDBM50027656
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ... |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3
(Homo sapiens (Human)) | BDBM50277357
(CHEMBL4163732)Show SMILES Nc1nc2[nH]c(CC(=O)NCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C16H20N6O7/c17-16-21-13-8(14(27)22-16)5-7(19-13)6-11(24)18-4-3-10(23)20-9(15(28)29)1-2-12(25)26/h5,9H,1-4,6H2,(H,18,24)(H,20,23)(H,25,26)(H,28,29)(H4,17,19,21,22,27)/t9-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 92 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ... |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair | |
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3
(Homo sapiens (Human)) | BDBM50277354
(CHEMBL4166099)Show SMILES Nc1nc2[nH]c(CC(=O)NCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C17H22N6O7/c18-17-22-14-9(15(28)23-17)6-8(20-14)7-12(25)19-5-1-2-11(24)21-10(16(29)30)3-4-13(26)27/h6,10H,1-5,7H2,(H,19,25)(H,21,24)(H,26,27)(H,29,30)(H4,18,20,22,23,28)/t10-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 107 | n/a | n/a | n/a | n/a | n/a | n/a |
Hebei Medical University
Curated by ChEMBL
| Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ... |
Eur J Med Chem 139: 531-541 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520953
(CHEMBL4552688)Show SMILES COc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc(cc1)[C@@H](C)N |r| Show InChI InChI=1S/C23H22N2O2/c1-13-12-19(27-3)20(16-10-8-15(9-11-16)14(2)24)21-17-6-4-5-7-18(17)23(26)25-22(13)21/h4-12,14H,24H2,1-3H3,(H,25,26)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 143 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520984
(CHEMBL4455728)Show SMILES CN(C)CC1(CC1)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3ccccc3c12 Show InChI InChI=1S/C26H26N2O2/c1-16-14-21(29)22(23-19-6-4-5-7-20(19)25(30)27-24(16)23)17-8-10-18(11-9-17)26(12-13-26)15-28(2)3/h4-11,14,29H,12-13,15H2,1-3H3,(H,27,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 144 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50547714
(CHEMBL4754636)Show SMILES [H][C@@]12C[C@@H]([C@H](OC)[C@@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N1CC[C@@H](O)C1=O |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50547709
(CHEMBL4764299)Show SMILES [H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(C)=O |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Lymphokine-activated killer T-cell-originated protein kinase
(Homo sapiens (Human)) | BDBM50520974
(CHEMBL4591205)Show SMILES C[C@@H](CN)c1ccc(cc1)-c1c(O)cc(C)c2[nH]c(=O)c3cc(C)ccc3c12 |r| Show InChI InChI=1S/C24H24N2O2/c1-13-4-9-18-19(10-13)24(28)26-23-14(2)11-20(27)21(22(18)23)17-7-5-16(6-8-17)15(3)12-25/h4-11,15,27H,12,25H2,1-3H3,(H,26,28)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 224 | n/a | n/a | n/a | n/a | n/a | n/a |
Sichuan University
Curated by ChEMBL
| Assay Description
Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method |
Eur J Med Chem 162: 407-422 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.007
BindingDB Entry DOI: 10.7270/Q28K7DGV |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50547711
(CHEMBL4744662)Show SMILES [H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C=O |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PKCtheta (unknown origin) by HTRF assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01271
BindingDB Entry DOI: 10.7270/Q26Q21TN |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM18795
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
Capital Normal University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant His-tagged thymidylate synthase assessed as N5,N10-methylenetetrahydrofolate oxidation to dihydrofolate after 20 mins... |
Eur J Med Chem 64: 401-9 (2013)
Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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