Found 150 hits with Last Name = 'piedrafita' and Initial = 'j' 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 |
|---|
Catechol O-methyltransferase
(Sus scrofa) | BDBM50004044
(3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...)Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3 | MMDB
UniProtKB/SwissProt
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CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.35E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Química Orgánica General (CSIC)
Curated by ChEMBL
| Assay Description
Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with variable AdoMet and saturating catechol as substrate (mixed inh... |
J Med Chem 35: 4584-8 (1993)
BindingDB Entry DOI: 10.7270/Q2X63KWW |
More data for this
Ligand-Target Pair | |
Catechol O-methyltransferase
(Sus scrofa) | BDBM50004044
(3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...)Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3 | MMDB
UniProtKB/SwissProt
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.72E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Química Orgánica General (CSIC)
Curated by ChEMBL
| Assay Description
Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with saturating AdoMet and variable catechol as substrate (noncompet... |
J Med Chem 35: 4584-8 (1993)
BindingDB Entry DOI: 10.7270/Q2X63KWW |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase LMTK3
(Homo sapiens) | 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
Reactome pathway
KEGG
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CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
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Patents
Similars
| Article
PubMed
| n/a | n/a | 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a |
San Diego State University
Curated by ChEMBL
| Assay Description
Inhibition of LMTK3 (unknown origin) |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127108
BindingDB Entry DOI: 10.7270/Q26M3BDB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Blk
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | Reactome pathway
KEGG
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MCE
PC cid
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Similars
| | n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cytoplasmic tyrosine-protein kinase BMX
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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DrugBank
MCE
PC cid
PC sid
PDB
UniChem
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Similars
| | n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50614535
(CHEMBL5271284)Show SMILES Cc1cc(Oc2ccccc2)ccc1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cytoplasmic tyrosine-protein kinase BMX
(Homo sapiens (Human)) | BDBM50614535
(CHEMBL5271284)Show SMILES Cc1cc(Oc2ccccc2)ccc1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Blk
(Homo sapiens (Human)) | BDBM50614535
(CHEMBL5271284)Show SMILES Cc1cc(Oc2ccccc2)ccc1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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PC cid
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| DrugBank
PDB
| 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 | 
3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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DrugBank
antibodypedia
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| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
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Patents
Similars
| | n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
KEGG
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antibodypedia
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DrugBank
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PC cid
PC sid
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| PDB
| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cytoplasmic tyrosine-protein kinase BMX
(Homo sapiens (Human)) | BDBM50614536
(CHEMBL5278149)Show SMILES Cc1cc(Oc2ccccc2)cc(C)c1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r,wD:18.19,(1.35,.46,;.58,1.79,;1.37,3.12,;.61,4.46,;1.39,5.78,;2.93,5.76,;3.72,7.09,;5.27,7.08,;6.02,5.73,;5.23,4.4,;3.69,4.43,;-.93,4.47,;-1.71,3.14,;-3.25,3.14,;-.96,1.81,;-1.65,.43,;-.93,-.93,;-2.01,-2.04,;-1.75,-3.56,;-2.85,-4.63,;-2.48,-6.12,;-1,-6.55,;.11,-5.48,;-.26,-3.98,;1.59,-5.89,;1.9,-7.09,;2.7,-4.83,;3.88,-5.17,;-3.38,-1.35,;-4.81,-1.92,;-6.02,-.97,;-5.8,.55,;-4.37,1.12,;-4.2,2.34,;-3.16,.17,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50614536
(CHEMBL5278149)Show SMILES Cc1cc(Oc2ccccc2)cc(C)c1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r,wD:18.19,(1.35,.46,;.58,1.79,;1.37,3.12,;.61,4.46,;1.39,5.78,;2.93,5.76,;3.72,7.09,;5.27,7.08,;6.02,5.73,;5.23,4.4,;3.69,4.43,;-.93,4.47,;-1.71,3.14,;-3.25,3.14,;-.96,1.81,;-1.65,.43,;-.93,-.93,;-2.01,-2.04,;-1.75,-3.56,;-2.85,-4.63,;-2.48,-6.12,;-1,-6.55,;.11,-5.48,;-.26,-3.98,;1.59,-5.89,;1.9,-7.09,;2.7,-4.83,;3.88,-5.17,;-3.38,-1.35,;-4.81,-1.92,;-6.02,-.97,;-5.8,.55,;-4.37,1.12,;-4.2,2.34,;-3.16,.17,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150038
(CHEMBL3771346)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(C)cc1)[N+]([O-])=O Show InChI InChI=1S/C16H13Cl2N3O2/c1-9-3-5-11(6-4-9)8-20-10(2)19-15-13(20)7-12(17)14(18)16(15)21(22)23/h3-7H,8H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150044
(CHEMBL3771039)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(O)cc1)[N+]([O-])=O Show InChI InChI=1S/C15H11Cl2N3O3/c1-8-18-14-12(6-11(16)13(17)15(14)20(22)23)19(8)7-9-2-4-10(21)5-3-9/h2-6,21H,7H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150112
(CHEMBL3769835)Show SMILES OB(O)c1ccc(Cn2c(nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)C2CC2)cc1 Show InChI InChI=1S/C17H14BCl2N3O4/c19-12-7-13-15(16(14(12)20)23(26)27)21-17(10-3-4-10)22(13)8-9-1-5-11(6-2-9)18(24)25/h1-2,5-7,10,24-25H,3-4,8H2 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase HCK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| | n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase HCK
(Homo sapiens (Human)) | BDBM50614535
(CHEMBL5271284)Show SMILES Cc1cc(Oc2ccccc2)ccc1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
DrugBank
MCE
PC cid
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UniChem
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| | n/a | n/a | 33 | 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 | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150043
(CHEMBL3769727)Show SMILES CC(=O)Oc1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C17H13Cl2N3O4/c1-9-20-16-14(7-13(18)15(19)17(16)22(24)25)21(9)8-11-3-5-12(6-4-11)26-10(2)23/h3-7H,8H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50614535
(CHEMBL5271284)Show SMILES Cc1cc(Oc2ccccc2)ccc1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Blk
(Homo sapiens (Human)) | BDBM50614536
(CHEMBL5278149)Show SMILES Cc1cc(Oc2ccccc2)cc(C)c1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r,wD:18.19,(1.35,.46,;.58,1.79,;1.37,3.12,;.61,4.46,;1.39,5.78,;2.93,5.76,;3.72,7.09,;5.27,7.08,;6.02,5.73,;5.23,4.4,;3.69,4.43,;-.93,4.47,;-1.71,3.14,;-3.25,3.14,;-.96,1.81,;-1.65,.43,;-.93,-.93,;-2.01,-2.04,;-1.75,-3.56,;-2.85,-4.63,;-2.48,-6.12,;-1,-6.55,;.11,-5.48,;-.26,-3.98,;1.59,-5.89,;1.9,-7.09,;2.7,-4.83,;3.88,-5.17,;-3.38,-1.35,;-4.81,-1.92,;-6.02,-.97,;-5.8,.55,;-4.37,1.12,;-4.2,2.34,;-3.16,.17,)| | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150036
(CHEMBL3771227)Show SMILES COc1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C16H13Cl2N3O3/c1-9-19-15-13(7-12(17)14(18)16(15)21(22)23)20(9)8-10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
DrugBank
antibodypedia
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DrugBank
MCE
PC cid
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UniChem
Patents
Similars
| DrugBank
PDB
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150051
(CHEMBL3770446)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1cccc(c1)B(O)O)[N+]([O-])=O Show InChI InChI=1S/C15H12BCl2N3O4/c1-8-19-14-12(6-11(17)13(18)15(14)21(24)25)20(8)7-9-3-2-4-10(5-9)16(22)23/h2-6,22-23H,7H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150040
(CHEMBL3771237)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)B(O)O)[N+]([O-])=O Show InChI InChI=1S/C15H12BCl2N3O4/c1-8-19-14-12(6-11(17)13(18)15(14)21(24)25)20(8)7-9-2-4-10(5-3-9)16(22)23/h2-6,22-23H,7H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150052
(CHEMBL3771105)Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150035
(CHEMBL3769687)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccccc1)[N+]([O-])=O Show InChI InChI=1S/C15H11Cl2N3O2/c1-9-18-14-12(7-11(16)13(17)15(14)20(21)22)19(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150026
(CHEMBL3771138)Show SMILES COc1ccc(Cn2c(C)nc3c(c(C)c(C)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C18H19N3O3/c1-11-9-16-17(18(12(11)2)21(22)23)19-13(3)20(16)10-14-5-7-15(24-4)8-6-14/h5-9H,10H2,1-4H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150039
(CHEMBL3769653)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)C(O)=O)[N+]([O-])=O Show InChI InChI=1S/C16H11Cl2N3O4/c1-8-19-14-12(6-11(17)13(18)15(14)21(24)25)20(8)7-9-2-4-10(5-3-9)16(22)23/h2-6H,7H2,1H3,(H,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150114
(CHEMBL3770789)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1S(=O)(=O)c1ccccc1)[N+]([O-])=O Show InChI InChI=1S/C14H9Cl2N3O4S/c1-8-17-13-11(7-10(15)12(16)14(13)19(20)21)18(8)24(22,23)9-5-3-2-4-6-9/h2-7H,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150049
(CHEMBL3770659)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)-n1cccn1)[N+]([O-])=O Show InChI InChI=1S/C18H13Cl2N5O2/c1-11-22-17-15(9-14(19)16(20)18(17)25(26)27)23(11)10-12-3-5-13(6-4-12)24-8-2-7-21-24/h2-9H,10H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150050
(CHEMBL3770096)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccccc1B(O)O)[N+]([O-])=O Show InChI InChI=1S/C15H12BCl2N3O4/c1-8-19-14-12(6-11(17)13(18)15(14)21(24)25)20(8)7-9-4-2-3-5-10(9)16(22)23/h2-6,22-23H,7H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150053
(CHEMBL3770930)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1-c1ccccc1)[N+]([O-])=O Show InChI InChI=1S/C14H9Cl2N3O2/c1-8-17-13-11(18(8)9-5-3-2-4-6-9)7-10(15)12(16)14(13)19(20)21/h2-7H,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 85 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150041
(CHEMBL3770808)Show SMILES COC(=O)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C17H13Cl2N3O4/c1-9-20-15-13(7-12(18)14(19)16(15)22(24)25)21(9)8-10-3-5-11(6-4-10)17(23)26-2/h3-7H,8H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 95 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150115
(CHEMBL3770403)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1C(=O)c1ccccc1)[N+]([O-])=O Show InChI InChI=1S/C15H9Cl2N3O3/c1-8-18-13-11(7-10(16)12(17)14(13)20(22)23)19(8)15(21)9-5-3-2-4-6-9/h2-7H,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 96 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50614535
(CHEMBL5271284)Show SMILES Cc1cc(Oc2ccccc2)ccc1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| | n/a | n/a | 109 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Retinoic acid receptor alpha
(Homo sapiens (Human)) | BDBM50447840
(BMS-204493 | CHEMBL472172)Show SMILES CC1(C)CC=C(C#Cc2ccccc2)c2cc(\C=C\c3ccc(cc3)C(O)=O)ccc12 |t:4| Show InChI InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 114 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de Vigo
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RARalpha (unknown origin) |
Bioorg Med Chem 22: 1285-302 (2014)
Article DOI: 10.1016/j.bmc.2014.01.006
BindingDB Entry DOI: 10.7270/Q26W9CK1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150042
(CHEMBL3770193)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(C=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C16H11Cl2N3O3/c1-9-19-15-13(6-12(17)14(18)16(15)21(23)24)20(9)7-10-2-4-11(8-22)5-3-10/h2-6,8H,7H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 133 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150037
(CHEMBL3770701)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)C#N)[N+]([O-])=O Show InChI InChI=1S/C16H10Cl2N4O2/c1-9-20-15-13(6-12(17)14(18)16(15)22(23)24)21(9)8-11-4-2-10(7-19)3-5-11/h2-6H,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 165 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150046
(CHEMBL3770766)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(Cl)nc1)[N+]([O-])=O Show InChI InChI=1S/C14H9Cl3N4O2/c1-7-19-13-10(4-9(15)12(17)14(13)21(22)23)20(7)6-8-2-3-11(16)18-5-8/h2-5H,6H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 185 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150047
(CHEMBL3770307)Show SMILES Cc1n[nH]c(C)c1CCn1c(C)nc2c(c(Cl)c(Cl)cc12)[N+]([O-])=O Show InChI InChI=1S/C15H15Cl2N5O2/c1-7-10(8(2)20-19-7)4-5-21-9(3)18-14-12(21)6-11(16)13(17)15(14)22(23)24/h6H,4-5H2,1-3H3,(H,19,20) | PDB
MMDB
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UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
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UniChem
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PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50614535
(CHEMBL5271284)Show SMILES Cc1cc(Oc2ccccc2)ccc1-c1nn([C@H]2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| | PDB
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DrugBank
antibodypedia
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| | n/a | n/a | 197 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150117
(CHEMBL3771117)Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1CCc1ccc(cc1)B(O)O)[N+]([O-])=O Show InChI InChI=1S/C16H14BCl2N3O4/c1-9-20-15-13(8-12(18)14(19)16(15)22(25)26)21(9)7-6-10-2-4-11(5-3-10)17(23)24/h2-5,8,23-24H,6-7H2,1H3 | PDB
MMDB
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antibodypedia
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 205 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150113
(CHEMBL3771148)Show SMILES OB(O)c1ccc(Cn2c(nc3c(cccc23)[N+]([O-])=O)C(F)(F)F)cc1 Show InChI InChI=1S/C15H11BF3N3O4/c17-15(18,19)14-20-13-11(2-1-3-12(13)22(25)26)21(14)8-9-4-6-10(7-5-9)16(23)24/h1-7,23-24H,8H2 | PDB
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antibodypedia
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 206 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase LMTK3
(Homo sapiens) | BDBM50542351
(CHEMBL4637017)Show SMILES CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1Cl |r| Show InChI InChI=1S/C22H29ClN4O3S/c1-15(2)11-18-13-25-22(24)27(18)14-17(12-16-7-9-19(28)10-8-16)26-31(29,30)21-6-4-3-5-20(21)23/h3-10,15,17-18,26,28H,11-14H2,1-2H3,(H2,24,25)/t17-,18-/m0/s1 | PDB
Reactome pathway
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| Article
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| n/a | n/a | 210 | n/a | n/a | n/a | n/a | n/a | n/a |
San Diego State University
Curated by ChEMBL
| Assay Description
Inhibition of LMTK3 (unknown origin) |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127108
BindingDB Entry DOI: 10.7270/Q26M3BDB |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase LMTK3
(Homo sapiens) | BDBM50542348
(CHEMBL4647760)Show SMILES Oc1ccc(C[C@@H](CN2[C@@H](CC3CCCCC3)CNC2=N)NS(=O)(=O)c2ccccc2Cl)cc1 |r| Show InChI InChI=1S/C25H33ClN4O3S/c26-23-8-4-5-9-24(23)34(32,33)29-20(14-19-10-12-22(31)13-11-19)17-30-21(16-28-25(30)27)15-18-6-2-1-3-7-18/h4-5,8-13,18,20-21,29,31H,1-3,6-7,14-17H2,(H2,27,28)/t20-,21-/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 226 | n/a | n/a | n/a | n/a | n/a | n/a |
San Diego State University
Curated by ChEMBL
| Assay Description
Inhibition of LMTK3 (unknown origin) |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127108
BindingDB Entry DOI: 10.7270/Q26M3BDB |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150045
(CHEMBL3770961)Show SMILES Cc1nc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cs1 Show InChI InChI=1S/C13H10Cl2N4O2S/c1-6-16-12-10(3-9(14)11(15)13(12)19(20)21)18(6)4-8-5-22-7(2)17-8/h3,5H,4H2,1-2H3 | PDB
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| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150095
(CHEMBL3769502)Show InChI InChI=1S/C15H13BCl2N2O2/c1-9-19-14-6-12(17)13(18)7-15(14)20(9)8-10-2-4-11(5-3-10)16(21)22/h2-7,21-22H,8H2,1H3 | PDB
MMDB
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B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
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UniChem
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PubMed
| n/a | n/a | 248 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
dCTP pyrophosphatase 1
(Homo sapiens (Human)) | BDBM50150116
(CHEMBL3771173)Show SMILES CC(c1ccccc1)n1c(C)nc2c(c(C)c(C)cc12)[N+]([O-])=O Show InChI InChI=1S/C18H19N3O2/c1-11-10-16-17(18(12(11)2)21(22)23)19-14(4)20(16)13(3)15-8-6-5-7-9-15/h5-10,13H,1-4H3 | PDB
MMDB
KEGG
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B.MOAD
antibodypedia
GoogleScholar
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
Karolinska Institutet
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma... |
J Med Chem 59: 1140-8 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ |
More data for this
Ligand-Target Pair | |
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