Found 507 hits with Last Name = 'yu' and Initial = 'xh' 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 |
|---|
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50457437
(CHEBI:71223 | Folotyn | PDX | Pralatrexate)Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r| Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0130 | 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.2021.113218
BindingDB Entry DOI: 10.7270/Q2PN99PG |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50364921
(CHEMBL1950329)Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)N(C)S(=O)(=O)c2cccs2)nc1 Show InChI InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Montreal
Curated by ChEMBL
| Assay Description
Binding affinity to human CB2 receptor |
Bioorg Med Chem Lett 22: 1619-24 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.124
BindingDB Entry DOI: 10.7270/Q24J0FJX |
More data for this
Ligand-Target Pair | |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361648
(CHEMBL1940246)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C25H26FN7O/c1-14(2)33-12-18(22-24(27)29-13-30-25(22)33)23(34)20-10-28-11-21(32-20)31-19-5-3-4-17(19)15-6-8-16(26)9-7-15/h6-14,17,19H,3-5H2,1-2H3,(H,31,32)(H2,27,29,30)/t17-,19-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361649
(CHEMBL1938415)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361642
(CHEMBL1940251)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C25H25FN8O2/c1-14(2)34-11-17(21-24(27)29-12-30-25(21)34)23(36)19-9-28-10-20(32-19)31-18-7-8-33(13-35)22(18)15-3-5-16(26)6-4-15/h3-6,9-14,18,22H,7-8H2,1-2H3,(H,31,32)(H2,27,29,30)/t18-,22-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence... |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361641
(CHEMBL1940247)Show SMILES CC(C)n1cc(C(=O)c2cncc(n2)N(C)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C26H28FN7O/c1-15(2)34-13-19(23-25(28)30-14-31-26(23)34)24(35)20-11-29-12-22(32-20)33(3)21-6-4-5-18(21)16-7-9-17(27)10-8-16/h7-15,18,21H,4-6H2,1-3H3,(H2,28,30,31)/t18-,21-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361652
(CHEMBL1940250)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-16(20-23(26)29-12-30-24(20)33)22(34)18-9-27-10-19(32-18)31-17-7-8-28-21(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,21,28H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t17-,21-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(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
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 1.30 | 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.2021.113218
BindingDB Entry DOI: 10.7270/Q2PN99PG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361650
(CHEMBL1940248)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCO[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-11-16(20-23(26)28-12-29-24(20)32)21(33)18-9-27-10-19(31-18)30-17-7-8-34-22(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,22H,7-8H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,22-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361643
(CHEMBL1940252)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN([C@@H]3c3ccc(F)cc3)C(C)=O)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C26H27FN8O2/c1-14(2)35-12-18(22-25(28)30-13-31-26(22)35)24(37)20-10-29-11-21(33-20)32-19-8-9-34(15(3)36)23(19)16-4-6-17(27)7-5-16/h4-7,10-14,19,23H,8-9H2,1-3H3,(H,32,33)(H2,28,30,31)/t19-,23-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence... |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361644
(CHEMBL1940253)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN([C@@H]3c3ccccc3)C(C)=O)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C26H28N8O2/c1-15(2)34-13-18(22-25(27)29-14-30-26(22)34)24(36)20-11-28-12-21(32-20)31-19-9-10-33(16(3)35)23(19)17-7-5-4-6-8-17/h4-8,11-15,19,23H,9-10H2,1-3H3,(H,31,32)(H2,27,29,30)/t19-,23-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence... |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361653
(CHEMBL1940245)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccccc3)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C25H27N7O/c1-15(2)32-13-18(22-24(26)28-14-29-25(22)32)23(33)20-11-27-12-21(31-20)30-19-10-6-9-17(19)16-7-4-3-5-8-16/h3-5,7-8,11-15,17,19H,6,9-10H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
3-phosphoinositide-dependent protein kinase 1
(Homo sapiens (Human)) | BDBM50361651
(CHEMBL1940249)Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CNC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-17(21-23(26)29-12-30-24(21)33)22(34)19-9-28-10-20(32-19)31-18-8-27-7-16(18)14-3-5-15(25)6-4-14/h3-6,9-13,16,18,27H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t16-,18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA |
J Med Chem 54: 8490-500 (2011)
Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50364921
(CHEMBL1950329)Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)N(C)S(=O)(=O)c2cccs2)nc1 Show InChI InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Montreal
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 22: 1619-24 (2012)
Article DOI: 10.1016/j.bmcl.2011.12.124
BindingDB Entry DOI: 10.7270/Q24J0FJX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50145214
(2-(4-((methylamino)methyl)phenyl)-1H-benzo[d]imida...)Show InChI InChI=1S/C16H16N4O/c1-18-9-10-5-7-11(8-6-10)16-19-13-4-2-3-12(15(17)21)14(13)20-16/h2-8,18H,9H2,1H3,(H2,17,21)(H,19,20) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Newcastle
Curated by ChEMBL
| Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) |
Bioorg Med Chem Lett 14: 2433-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50154756
(6-(4-Methylaminomethyl-phenyl)-3,4-dihydro-2H-[1,4...)Show InChI InChI=1S/C19H19N3O/c1-20-12-13-5-7-14(8-6-13)17-11-15-3-2-4-16-18(15)22(17)10-9-21-19(16)23/h2-8,11,20H,9-10,12H2,1H3,(H,21,23) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D--La Jolla Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme |
J Med Chem 47: 5467-81 (2004)
Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50122777
(1-Phenyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azu...)Show InChI InChI=1S/C16H13N3O/c20-16-12-7-4-8-13-14(12)19(10-9-17-16)15(18-13)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,20) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1 |
J Med Chem 46: 210-3 (2003)
Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50122775
(1-(4-Hydroxymethyl-phenyl)-8,9-dihydro-7H-2,7,9a-t...)Show InChI InChI=1S/C17H15N3O2/c21-10-11-4-6-12(7-5-11)16-19-14-3-1-2-13-15(14)20(16)9-8-18-17(13)22/h1-7,21H,8-10H2,(H,18,22) | PDB
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PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1 |
J Med Chem 46: 210-3 (2003)
Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50145216
(2-(4-{[Bis-(2-hydroxy-ethyl)-amino]-methyl}-phenyl...)Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(CN(CCO)CCO)cc1 Show InChI InChI=1S/C19H22N4O3/c20-18(26)15-2-1-3-16-17(15)22-19(21-16)14-6-4-13(5-7-14)12-23(8-10-24)9-11-25/h1-7,24-25H,8-12H2,(H2,20,26)(H,21,22) | PDB
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PubMed
| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Newcastle
Curated by ChEMBL
| Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) |
Bioorg Med Chem Lett 14: 2433-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50145224
(2-(4-Dimethylaminomethyl-phenyl)-1H-benzoimidazole...)Show InChI InChI=1S/C17H18N4O/c1-21(2)10-11-6-8-12(9-7-11)17-19-14-5-3-4-13(16(18)22)15(14)20-17/h3-9H,10H2,1-2H3,(H2,18,22)(H,19,20) | PDB
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| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Newcastle
Curated by ChEMBL
| Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) |
Bioorg Med Chem Lett 14: 2433-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50122781
(1-Naphthalen-1-yl-8,9-dihydro-7H-2,7,9a-triaza-ben...)Show InChI InChI=1S/C20H15N3O/c24-20-16-9-4-10-17-18(16)23(12-11-21-20)19(22-17)15-8-3-6-13-5-1-2-7-14(13)15/h1-10H,11-12H2,(H,21,24) | PDB
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PubMed
| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1 |
J Med Chem 46: 210-3 (2003)
Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120707
(2-Thiophen-2-yl-1,3,4,5-tetrahydro-azepino[5,4,3-c...)Show InChI InChI=1S/C15H12N2OS/c18-15-10-3-1-4-11-13(10)9(6-7-16-15)14(17-11)12-5-2-8-19-12/h1-5,8,17H,6-7H2,(H,16,18) | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120704
(2-Naphthalen-1-yl-1,3,4,5-tetrahydro-azepino[5,4,3...)Show InChI InChI=1S/C21H16N2O/c24-21-17-9-4-10-18-19(17)16(11-12-22-21)20(23-18)15-8-3-6-13-5-1-2-7-14(13)15/h1-10,23H,11-12H2,(H,22,24) | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120702
(2-(4-Trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-az...)Show SMILES FC(F)(F)c1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23 Show InChI InChI=1S/C18H13F3N2O/c19-18(20,21)11-6-4-10(5-7-11)16-12-8-9-22-17(24)13-2-1-3-14(23-16)15(12)13/h1-7,23H,8-9H2,(H,22,24) | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM27685
(2-{4-[(dimethylamino)methyl]phenyl}-3,10-diazatric...)Show SMILES CN(C)Cc1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23 Show InChI InChI=1S/C20H21N3O/c1-23(2)12-13-6-8-14(9-7-13)19-15-10-11-21-20(24)16-4-3-5-17(22-19)18(15)16/h3-9,22H,10-12H2,1-2H3,(H,21,24) | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50145223
(2-(3-Dimethylaminomethyl-phenyl)-1H-benzoimidazole...)Show InChI InChI=1S/C17H18N4O/c1-21(2)10-11-5-3-6-12(9-11)17-19-14-8-4-7-13(16(18)22)15(14)20-17/h3-9H,10H2,1-2H3,(H2,18,22)(H,19,20) | PDB
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PubMed
| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Newcastle
Curated by ChEMBL
| Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) |
Bioorg Med Chem Lett 14: 2433-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50122779
(1-(4-Chloro-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-b...)Show InChI InChI=1S/C16H12ClN3O/c17-11-6-4-10(5-7-11)15-19-13-3-1-2-12-14(13)20(15)9-8-18-16(12)21/h1-7H,8-9H2,(H,18,21) | PDB
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PubMed
| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1 |
J Med Chem 46: 210-3 (2003)
Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50122776
(1-(4-Dimethylaminomethyl-phenyl)-8,9-dihydro-7H-2,...)Show InChI InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24) | PDB
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| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1 |
J Med Chem 46: 210-3 (2003)
Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50145221
(2-{4-[(4-Methoxy-benzyl)-methyl-amino]-phenyl}-1H-...)Show SMILES COc1ccc(CN(C)c2ccc(cc2)-c2nc3c(cccc3[nH]2)C(N)=O)cc1 Show InChI InChI=1S/C23H22N4O2/c1-27(14-15-6-12-18(29-2)13-7-15)17-10-8-16(9-11-17)23-25-20-5-3-4-19(22(24)28)21(20)26-23/h3-13H,14H2,1-2H3,(H2,24,28)(H,25,26) | PDB
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| Article
PubMed
| 5.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Newcastle
Curated by ChEMBL
| Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) |
Bioorg Med Chem Lett 14: 2433-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50145225
(2-(4-Pyrrolidin-1-ylmethyl-phenyl)-1H-benzoimidazo...)Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(CN2CCCC2)cc1 Show InChI InChI=1S/C19H20N4O/c20-18(24)15-4-3-5-16-17(15)22-19(21-16)14-8-6-13(7-9-14)12-23-10-1-2-11-23/h3-9H,1-2,10-12H2,(H2,20,24)(H,21,22) | PDB
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PubMed
| 5.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Newcastle
Curated by ChEMBL
| Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) |
Bioorg Med Chem Lett 14: 2433-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50154726
(6-(4-Fluoro-phenyl)-1-oxo-1,2,3,4-tetrahydro-[1,4]...)Show InChI InChI=1S/C18H14FN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7H,8-10H2,(H,20,23) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D--La Jolla Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme |
J Med Chem 47: 5467-81 (2004)
Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120728
(2-(4-Methoxy-phenyl)-1,3,4,5-tetrahydro-azepino[5,...)Show InChI InChI=1S/C18H16N2O2/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120724
(2-Phenyl-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol...)Show InChI InChI=1S/C17H14N2O/c20-17-13-7-4-8-14-15(13)12(9-10-18-17)16(19-14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,18,20) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120726
(2-(3-Trifluoromethyl-phenyl)-1,3,4,5-tetrahydro-az...)Show SMILES FC(F)(F)c1cccc(c1)-c1[nH]c2cccc3C(=O)NCCc1c23 Show InChI InChI=1S/C18H13F3N2O/c19-18(20,21)11-4-1-3-10(9-11)16-12-7-8-22-17(24)13-5-2-6-14(23-16)15(12)13/h1-6,9,23H,7-8H2,(H,22,24) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120706
(2-(4-Pyrrol-1-ylmethyl-phenyl)-1,3,4,5-tetrahydro-...)Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1ccc(Cn2cccc2)cc1 Show InChI InChI=1S/C22H19N3O/c26-22-18-4-3-5-19-20(18)17(10-11-23-22)21(24-19)16-8-6-15(7-9-16)14-25-12-1-2-13-25/h1-9,12-13,24H,10-11,14H2,(H,23,26) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity of the compound towards human Poly (ADP-ribose) polymerase 1 (PARP-1) |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | 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) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D--La Jolla Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme |
J Med Chem 47: 5467-81 (2004)
Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50122772
(1-(3-Dimethylaminomethyl-phenyl)-8,9-dihydro-7H-2,...)Show InChI InChI=1S/C19H20N4O/c1-22(2)12-13-5-3-6-14(11-13)18-21-16-8-4-7-15-17(16)23(18)10-9-20-19(15)24/h3-8,11H,9-10,12H2,1-2H3,(H,20,24) | PDB
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PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1 |
J Med Chem 46: 210-3 (2003)
Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50154730
(6-(4-((dimethylamino)methyl)phenyl)-3,4-dihydro-[1...)Show InChI InChI=1S/C20H21N3O/c1-22(2)13-14-6-8-15(9-7-14)18-12-16-4-3-5-17-19(16)23(18)11-10-21-20(17)24/h3-9,12H,10-11,13H2,1-2H3,(H,21,24) | PDB
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| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D--La Jolla Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme |
J Med Chem 47: 5467-81 (2004)
Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50154750
(6-(4-Pyrrol-1-ylmethyl-phenyl)-3,4-dihydro-2H-[1,4...)Show InChI InChI=1S/C22H19N3O/c26-22-19-5-3-4-18-14-20(25(21(18)19)13-10-23-22)17-8-6-16(7-9-17)15-24-11-1-2-12-24/h1-9,11-12,14H,10,13,15H2,(H,23,26) | PDB
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D--La Jolla Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme |
J Med Chem 47: 5467-81 (2004)
Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50154728
(6-(3-Methylaminomethyl-phenyl)-3,4-dihydro-2H-[1,4...)Show InChI InChI=1S/C19H19N3O/c1-20-12-13-4-2-5-14(10-13)17-11-15-6-3-7-16-18(15)22(17)9-8-21-19(16)23/h2-7,10-11,20H,8-9,12H2,1H3,(H,21,23) | PDB
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antibodypedia
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 6.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D--La Jolla Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme |
J Med Chem 47: 5467-81 (2004)
Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120721
(1-Methyl-2-phenyl-1,3,4,5-tetrahydro-azepino[5,4,3...)Show InChI InChI=1S/C18H16N2O/c1-20-15-9-5-8-14-16(15)13(10-11-19-18(14)21)17(20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,19,21) | PDB
MMDB
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B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120718
(2-Pyridin-3-yl-1,3,4,5-tetrahydro-azepino[5,4,3-cd...)Show InChI InChI=1S/C16H13N3O/c20-16-12-4-1-5-13-14(12)11(6-8-18-16)15(19-13)10-3-2-7-17-9-10/h1-5,7,9,19H,6,8H2,(H,18,20) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120710
(2-(3-Amino-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,...)Show InChI InChI=1S/C17H15N3O/c18-11-4-1-3-10(9-11)16-12-7-8-19-17(21)13-5-2-6-14(20-16)15(12)13/h1-6,9,20H,7-8,18H2,(H,19,21) | PDB
MMDB
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B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50145219
(2-(4-Piperidin-1-ylmethyl-phenyl)-1H-benzoimidazol...)Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(CN2CCCCC2)cc1 Show InChI InChI=1S/C20H22N4O/c21-19(25)16-5-4-6-17-18(16)23-20(22-17)15-9-7-14(8-10-15)13-24-11-2-1-3-12-24/h4-10H,1-3,11-13H2,(H2,21,25)(H,22,23) | PDB
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| Article
PubMed
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Newcastle
Curated by ChEMBL
| Assay Description
Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1) |
Bioorg Med Chem Lett 14: 2433-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.017
BindingDB Entry DOI: 10.7270/Q2542N1M |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(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
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NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| Purchase
MCE
PC cid
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| Article
PubMed
| 7.20 | 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.2021.113218
BindingDB Entry DOI: 10.7270/Q2PN99PG |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50154739
(6-(4-Chloro-phenyl)-1-oxo-1,2,3,4-tetrahydro-[1,4]...)Show InChI InChI=1S/C18H14ClN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7H,8-10H2,(H,20,23) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D--La Jolla Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme |
J Med Chem 47: 5467-81 (2004)
Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50122774
(1-(2-Chloro-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-b...)Show InChI InChI=1S/C16H12ClN3O/c17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21/h1-7H,8-9H2,(H,18,21) | PDB
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global R&D
Curated by ChEMBL
| Assay Description
Inhibitory activity of the compound against human full length Poly (ADP-ribose) polymerase 1 |
J Med Chem 46: 210-3 (2003)
Article DOI: 10.1021/jm0255769
BindingDB Entry DOI: 10.7270/Q2154GDB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120731
(2-(1H-Pyrrol-2-yl)-1,3,4,5-tetrahydro-azepino[5,4,...)Show InChI InChI=1S/C15H13N3O/c19-15-10-3-1-4-11-13(10)9(6-8-17-15)14(18-11)12-5-2-7-16-12/h1-5,7,16,18H,6,8H2,(H,17,19) | PDB
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B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120723
(2-(3-Dimethylaminomethyl-phenyl)-1,3,4,5-tetrahydr...)Show SMILES CN(C)Cc1cccc(c1)-c1[nH]c2cccc3C(=O)NCCc1c23 Show InChI InChI=1S/C20H21N3O/c1-23(2)12-13-5-3-6-14(11-13)19-15-9-10-21-20(24)16-7-4-8-17(22-19)18(15)16/h3-8,11,22H,9-10,12H2,1-2H3,(H,21,24) | PDB
MMDB
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B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50120720
(2-(2-Chloro-phenyl)-1,3,4,5-tetrahydro-azepino[5,4...)Show InChI InChI=1S/C17H13ClN2O/c18-13-6-2-1-4-10(13)16-11-8-9-19-17(21)12-5-3-7-14(20-16)15(11)12/h1-7,20H,8-9H2,(H,19,21) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1). |
J Med Chem 45: 4961-74 (2002)
BindingDB Entry DOI: 10.7270/Q2T152ZP |
More data for this
Ligand-Target Pair | |
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