Found 1042 hits with Last Name = 'jiang' 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 |
|---|
Poly [ADP-ribose] polymerase 1
(Homo sapiens) | BDBM50446130
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23 Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) | MMDB
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| | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens) | CHEMBL5284183
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#7]-[#6](=O)-[#6]-[#6](-[#8])=O Show InChI InChI=1S/C18H29NO3/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-19-17(20)13-18(21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,19,20)(H,21,22)/b15-9+,16-11+ | MMDB
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| CHEMBL
CHEMBL
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PC cid
PC sid
UniChem
| | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens) | BDBM50093374
(2-(4-Hydroxy-phenyl)-1H-benzoimidazole-4-carboxyli...)Show InChI InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17) | MMDB
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| | 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens) | BDBM27119
(2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-4-c...)Show InChI InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19) | MMDB
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| | 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens) | BDBM50165486
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)Show SMILES Oc1ccc(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(35.28,-33.78,;34.95,-32.28,;35.97,-31.13,;35.19,-29.8,;33.69,-30.13,;32.54,-29.11,;33.55,-31.67,;32.22,-32.45,;30.88,-31.69,;29.56,-32.47,;28.22,-31.7,;28.22,-30.16,;29.56,-29.39,;29.55,-27.84,;28.2,-27.07,;28.19,-25.53,;26.87,-27.85,;25.53,-27.09,;24.21,-27.86,;24.21,-29.4,;25.54,-30.17,;26.88,-29.4,;29.56,-34,;30.89,-34.77,;32.23,-33.99,;33.56,-34.76,)| Show InChI InChI=1S/C19H14FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h1-8,10,24-25H,9H2,(H,22,26) | MMDB
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UniChem
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| | 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
MAP kinase-interacting serine/threonine-protein kinase 2
(Homo sapiens (Human)) | BDBM50587870
(CHEMBL5173114) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113420
BindingDB Entry DOI: 10.7270/Q20Z777Z |
More data for this
Ligand-Target Pair | |
MAP kinase-interacting serine/threonine-protein kinase 2
(Homo sapiens (Human)) | BDBM50587870
(CHEMBL5173114) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113420
BindingDB Entry DOI: 10.7270/Q20Z777Z |
More data for this
Ligand-Target Pair | |
MAP kinase-interacting serine/threonine-protein kinase 1
(Homo sapiens (Human)) | BDBM50587870
(CHEMBL5173114) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113420
BindingDB Entry DOI: 10.7270/Q20Z777Z |
More data for this
Ligand-Target Pair | |
MAP kinase-interacting serine/threonine-protein kinase 1
(Homo sapiens (Human)) | BDBM50079471
(CHEMBL3417198)Show InChI InChI=1S/C15H14N4O3S/c1-7-4-9(14(20)19(3)5-7)18-12-10-8(2)11(15(21)22)23-13(10)17-6-16-12/h4-6H,1-3H3,(H,21,22)(H,16,17,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113420
BindingDB Entry DOI: 10.7270/Q20Z777Z |
More data for this
Ligand-Target Pair | |
MAP kinase-interacting serine/threonine-protein kinase 2
(Homo sapiens (Human)) | BDBM50079471
(CHEMBL3417198)Show InChI InChI=1S/C15H14N4O3S/c1-7-4-9(14(20)19(3)5-7)18-12-10-8(2)11(15(21)22)23-13(10)17-6-16-12/h4-6H,1-3H3,(H,21,22)(H,16,17,18) | PDB
MMDB
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| CHEMBL
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| Article
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| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113420
BindingDB Entry DOI: 10.7270/Q20Z777Z |
More data for this
Ligand-Target Pair | |
MAP kinase-interacting serine/threonine-protein kinase 2
(Homo sapiens (Human)) | BDBM50130706
(CHEMBL3632746)Show SMILES COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C Show InChI InChI=1S/C20H23FN4O3S/c1-11(2)28-15-9-13(21)5-6-14(15)25-18-16-12(3)17(19(26)22-7-8-27-4)29-20(16)24-10-23-18/h5-6,9-11H,7-8H2,1-4H3,(H,22,26)(H,23,24,25) | PDB
MMDB
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UniChem
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| Article
PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113420
BindingDB Entry DOI: 10.7270/Q20Z777Z |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50436850
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) | PDB
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| PDB
Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation
Curated by ChEMBL
| Assay Description
Inhibition of ALK (unknown origin) after 60 mins |
J Med Chem 56: 5675-90 (2014)
Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50569190
(CHEMBL4868231)Show SMILES NC(=O)c1cccc2cc(oc12)C(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3o2)-c2cnc(N)nc2)CC1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50288848
(CHEMBL4159909)Show SMILES COc1cc(N2CCCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C9H13N3O5/c13-6(7-10-4-11-12-7)3-1-2-5(8(14)15)9(16)17/h4-6,13H,1-3H2,(H,14,15)(H,16,17)(H,10,11,12) | PDB
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.590 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST/His6-fused ALK L1196M mutant expressed in Sf9 insect cells using Tyr 1 peptide as substrate after 1 hr... |
Eur J Med Chem 139: 674-697 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.035
BindingDB Entry DOI: 10.7270/Q2HH6NMN |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50569189
(CHEMBL4871210)Show SMILES NC(=O)c1cccc2cc(oc12)C(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens) | BDBM206061
(US9255106, S3)Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F | MMDB
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MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 0.740 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50288848
(CHEMBL4159909)Show SMILES COc1cc(N2CCCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C9H13N3O5/c13-6(7-10-4-11-12-7)3-1-2-5(8(14)15)9(16)17/h4-6,13H,1-3H2,(H,14,15)(H,16,17)(H,10,11,12) | PDB
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.820 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST/His6-fused ALK R1275Q mutant expressed in Sf9 insect cells using Tyr 1 peptide as substrate after 1 hr... |
Eur J Med Chem 139: 674-697 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.035
BindingDB Entry DOI: 10.7270/Q2HH6NMN |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens) | CHEMBL3919533
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-[#6](-[#8])=O Show InChI InChI=1S/C19H29NO5/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-17(21)20-16(19(24)25)12-18(22)23/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H,20,21)(H,22,23)(H,24,25)/b14-9+,15-11+/t16-/m1/s1 | MMDB
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| CHEMBL
CHEMBL
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PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 0.830 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50569201
(CHEMBL4858564)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.890 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50569188
(CHEMBL4865059)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc3cccc(C(N)=O)c3o2)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.910 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50569188
(CHEMBL4865059)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc3cccc(C(N)=O)c3o2)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.920 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50288848
(CHEMBL4159909)Show SMILES COc1cc(N2CCCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C9H13N3O5/c13-6(7-10-4-11-12-7)3-1-2-5(8(14)15)9(16)17/h4-6,13H,1-3H2,(H,14,15)(H,16,17)(H,10,11,12) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.920 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST/His6-fused ALK F1174L mutant expressed in Sf9 insect cells using Tyr 1 peptide as substrate after 1 hr... |
Eur J Med Chem 139: 674-697 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.035
BindingDB Entry DOI: 10.7270/Q2HH6NMN |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50288848
(CHEMBL4159909)Show SMILES COc1cc(N2CCCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C9H13N3O5/c13-6(7-10-4-11-12-7)3-1-2-5(8(14)15)9(16)17/h4-6,13H,1-3H2,(H,14,15)(H,16,17)(H,10,11,12) | PDB
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST/His6-fused ALK C1156Y mutant expressed in Sf9 insect cells using Tyr 1 peptide as substrate after 1 hr... |
Eur J Med Chem 139: 674-697 (2017)
Article DOI: 10.1016/j.ejmech.2017.08.035
BindingDB Entry DOI: 10.7270/Q2HH6NMN |
More data for this
Ligand-Target Pair | |
MAP kinase-interacting serine/threonine-protein kinase 1
(Homo sapiens (Human)) | BDBM50587869
(CHEMBL5174006) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113420
BindingDB Entry DOI: 10.7270/Q20Z777Z |
More data for this
Ligand-Target Pair | |
Toll-like receptor 7
(Homo sapiens (Human)) | BDBM50543137
(CHEMBL4634860)Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1ccnc2[nH]ncc12 Show InChI InChI=1S/C21H25N5O/c1-14-10-15(16-2-9-23-18-17(16)12-25-26-18)11-24-19(14)27-13-20-3-6-21(22,7-4-20)8-5-20/h2,9-12H,3-8,13,22H2,1H3,(H,23,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2 |
More data for this
Ligand-Target Pair | |
Toll-like receptor 7
(Homo sapiens (Human)) | BDBM50560359
(CHEMBL4762866)Show SMILES Cc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2 |
More data for this
Ligand-Target Pair | |
Toll-like receptor 8
(Homo sapiens (Human)) | BDBM50560358
(CHEMBL4790219)Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1nn(C)c2nc(N)ncc12 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2 |
More data for this
Ligand-Target Pair | |
Toll-like receptor 8
(Homo sapiens (Human)) | BDBM50543137
(CHEMBL4634860)Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1ccnc2[nH]ncc12 Show InChI InChI=1S/C21H25N5O/c1-14-10-15(16-2-9-23-18-17(16)12-25-26-18)11-24-19(14)27-13-20-3-6-21(22,7-4-20)8-5-20/h2,9-12H,3-8,13,22H2,1H3,(H,23,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2 |
More data for this
Ligand-Target Pair | |
Toll-like receptor 8
(Homo sapiens (Human)) | BDBM50560355
(CHEMBL4740968)Show SMILES Cc1cc(cnc1OCC12CCC(O)(CC1)CC2)-c1ccnc2[nH]ncc12 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2 |
More data for this
Ligand-Target Pair | |
Toll-like receptor 7
(Homo sapiens (Human)) | BDBM50560358
(CHEMBL4790219)Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1nn(C)c2nc(N)ncc12 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2 |
More data for this
Ligand-Target Pair | |
MAP kinase-interacting serine/threonine-protein kinase 1
(Homo sapiens (Human)) | BDBM50587868
(CHEMBL5201681)Show SMILES COc1cc2[nH]ncc2cc1Nc1ccnc2[nH]c(cc12)S(=O)(=O)c1ccc(C)cc1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113420
BindingDB Entry DOI: 10.7270/Q20Z777Z |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50569189
(CHEMBL4871210)Show SMILES NC(=O)c1cccc2cc(oc12)C(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50569190
(CHEMBL4868231)Show SMILES NC(=O)c1cccc2cc(oc12)C(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3o2)-c2cnc(N)nc2)CC1 | PDB
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM27566
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | PDB
MMDB
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B.MOAD
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MMDB
PC cid
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Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50569201
(CHEMBL4858564)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens) | BDBM209857
(US9273052, 19 | US9566277, 19)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCn2nc(nc2C1)C(F)(F)F Show InChI InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33) | MMDB
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| | n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50569188
(CHEMBL4865059)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc3cccc(C(N)=O)c3o2)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1 | 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 | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50569189
(CHEMBL4871210)Show SMILES NC(=O)c1cccc2cc(oc12)C(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1 | 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 | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 2 hrs by ADP-glo plus luminescence assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50569195
(CHEMBL4859306)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc3cccc(C(N)=O)c3o2)sc2c(nc(nc12)-c1ccc(N)nc1)N1CCOCC1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50536936
(CHEMBL4584534)Show InChI InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21) | PDB
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| | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor; alpha9/alpha10
(Homo sapiens (Human)) | BDBM50514668
(CHEMBL4526368)Show SMILES [H][C@]12CSSC[C@H](NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCCC(=O)NCCCCC(NC(=O)CCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]5CSSC[C@]6([H])NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC6=O)C(C)C)C(N)=O)NC5=O)nn4)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O)nn3)C(=O)N[C@@]([H])(CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2 |r| Show InChI InChI=1S/C218H355N71O71S8/c1-123(2)89-142-191(319)272-154(180(222)308)111-361-365-117-160-203(331)268-150(107-290)195(323)266-148(93-133-99-234-121-247-133)213(341)286-47-19-30-162(286)205(333)249-127(9)182(310)274-158(201(329)270-152(109-292)197(325)278-178(125(5)6)209(337)262-144(95-166(219)294)193(321)264-146(91-131-97-232-119-245-131)211(339)288-49-21-32-164(288)207(335)258-140(189(317)260-142)36-38-176(304)305)115-367-363-113-156(199(327)276-160)253-173(301)102-241-170(298)40-53-343-57-61-347-65-69-351-73-77-355-81-85-359-87-83-357-79-75-353-71-67-349-63-59-345-55-51-284-105-129(280-282-284)23-13-34-169(297)236-42-12-11-25-135(184(312)244-104-175(303)252-137(27-16-44-238-216(226)227)186(314)256-139(29-18-46-240-218(230)231)188(316)257-138(28-17-45-239-217(228)229)187(315)255-136(26-15-43-237-215(224)225)185(313)243-101-168(221)296)251-172(300)35-14-24-130-106-285(283-281-130)52-56-346-60-64-350-68-72-354-76-80-358-84-88-360-86-82-356-78-74-352-70-66-348-62-58-344-54-41-171(299)242-103-174(302)254-157-114-364-368-116-159-202(330)271-153(110-293)198(326)279-179(126(7)8)210(338)263-145(96-167(220)295)194(322)265-147(92-132-98-233-120-246-132)212(340)289-50-22-33-165(289)208(336)259-141(37-39-177(306)307)190(318)261-143(90-124(3)4)192(320)273-155(181(223)309)112-362-366-118-161(277-200(157)328)204(332)269-151(108-291)196(324)267-149(94-134-100-235-122-248-134)214(342)287-48-20-31-163(287)206(334)250-128(10)183(311)275-159/h97-100,105-106,119-128,135-165,178-179,290-293H,11-96,101-104,107-118H2,1-10H3,(H2,219,294)(H2,220,295)(H2,221,296)(H2,222,308)(H2,223,309)(H,232,245)(H,233,246)(H,234,247)(H,235,248)(H,236,297)(H,241,298)(H,242,299)(H,243,313)(H,244,312)(H,249,333)(H,250,334)(H,251,300)(H,252,303)(H,253,301)(H,254,302)(H,255,315)(H,256,314)(H,257,316)(H,258,335)(H,259,336)(H,260,317)(H,261,318)(H,262,337)(H,263,338)(H,264,321)(H,265,322)(H,266,323)(H,267,324)(H,268,331)(H,269,332)(H,270,329)(H,271,330)(H,272,319)(H,273,320)(H,274,310)(H,275,311)(H,276,327)(H,277,328)(H,278,325)(H,279,326)(H,304,305)(H,306,307)(H4,224,225,237)(H4,226,227,238)(H4,228,229,239)(H4,230,231,240)/t127-,128-,135?,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,178-,179-/m0/s1 | PDB
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Ocean University of China
Curated by ChEMBL
| Assay Description
Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage cl... |
J Med Chem 63: 2974-2985 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01536
BindingDB Entry DOI: 10.7270/Q2Z89GSK |
More data for this
Ligand-Target Pair | |
Toll-like receptor 8
(Homo sapiens (Human)) | BDBM50560359
(CHEMBL4762866)Show SMILES Cc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50569201
(CHEMBL4858564)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1 | 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 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Receptor-interacting serine/threonine-protein kinase 2
(Homo sapiens (Human)) | BDBM50279275
(CHEMBL4176853)Show SMILES COc1cc2ncc(-c3cc(Cl)cc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C Show InChI InChI=1S/C20H22ClN3O4S/c1-12(25)23-15-7-13(6-14(21)8-15)16-10-22-19-9-17(28-5)18(11-24(16)19)29(26,27)20(2,3)4/h6-11H,1-5H3,(H,23,25) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation
Curated by ChEMBL
| Assay Description
Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluoresc... |
ACS Med Chem Lett 8: 1048-1053 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00258
BindingDB Entry DOI: 10.7270/Q2ST7SBP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50569189
(CHEMBL4871210)Show SMILES NC(=O)c1cccc2cc(oc12)C(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM107065
(US8592432, 49)Show SMILES COc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1 Show InChI InChI=1S/C29H37N7O3S/c1-17(2)40(37,38)25-10-8-7-9-22(25)30-27-26-19(4)34-35-28(26)33-29(32-27)31-23-15-18(3)21(16-24(23)39-6)20-11-13-36(5)14-12-20/h7-10,15-17,20H,11-14H2,1-6H3,(H3,30,31,32,33,34,35) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
US Patent
| Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in... |
US Patent US8592432 (2013)
BindingDB Entry DOI: 10.7270/Q2J67FK9 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM107037
(US8592432, 11)Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)CN(C)C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCC2)n1 Show InChI InChI=1S/C34H42ClN7O5S/c1-21(2)47-29-16-22-19-42(23-12-14-41(15-13-23)31(43)20-40(3)4)33(44)25(22)17-28(29)38-34-36-18-26(35)32(39-34)37-27-10-5-6-11-30(27)48(45,46)24-8-7-9-24/h5-6,10-11,16-18,21,23-24H,7-9,12-15,19-20H2,1-4H3,(H2,36,37,38,39) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
US Patent
| Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in... |
US Patent US8592432 (2013)
BindingDB Entry DOI: 10.7270/Q2J67FK9 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50436850
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Genomics Institute of the Novartis Research Foundation
Curated by ChEMBL
| Assay Description
Inhibition of EML4-fused ALK (unknown origin) by cell-based assay |
J Med Chem 56: 5675-90 (2014)
Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50569191
(CHEMBL4861171)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc3cccc(C(N)=O)c3o2)sc2c(nc(nc12)-c1cnc(N)cc1C(F)(F)F)N1CCOCC1 | 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 | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 40 mins by ADP-glo plus luminescence assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50569188
(CHEMBL4865059)Show SMILES Cc1c(CN2CCN(CC2)C(=O)c2cc3cccc(C(N)=O)c3o2)sc2c(nc(nc12)-c1cnc(N)nc1)N1CCOCC1 | 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 |
TBA
| Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 2 hrs by ADP-glo plus luminescence assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113357
BindingDB Entry DOI: 10.7270/Q2G164KV |
More data for this
Ligand-Target Pair | |
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