BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 3110 hits with Last Name = 'pommier' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50388546
PNG
(CHEMBL213072 | CHEMBL333363)
Show SMILES NCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C19H16N2O2/c20-10-5-11-21-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(21)23/h1-4,6-9H,5,10-11,20H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.19E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant Tdp1 after 1 hr by FRET assay


J Med Chem 55: 4457-78 (2012)


Article DOI: 10.1021/jm300335n
BindingDB Entry DOI: 10.7270/Q2SB46TZ
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 0n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...


J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 0n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins


J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 0.240n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM412676
PNG
(US10399979, Compound 17c)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C23H25N3O3/c1-28-19-11-16-17(12-20(19)29-2)23(27)26(14-7-5-3-4-6-8-14)21-15-9-10-24-22(15)25-13-18(16)21/h9-14H,3-8H2,1-2H3,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 0.890n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM412680
PNG
(US10399979, Compound 17d)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C24H27N3O3/c1-29-20-12-17-18(13-21(20)30-2)24(28)27(15-8-6-4-3-5-7-9-15)22-16-10-11-25-23(16)26-14-19(17)22/h10-15H,3-9H2,1-2H3,(H,25,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM412676
PNG
(US10399979, Compound 17c)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C23H25N3O3/c1-28-19-11-16-17(12-20(19)29-2)23(27)26(14-7-5-3-4-6-8-14)21-15-9-10-24-22(15)25-13-18(16)21/h9-14H,3-8H2,1-2H3,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM412674
PNG
(US10399979, Compound 17a)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C22H23N3O3/c1-27-18-10-15-16(11-19(18)28-2)22(26)25(13-6-4-3-5-7-13)20-14-8-9-23-21(14)24-12-17(15)20/h8-13H,3-7H2,1-2H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM412687
PNG
(US10399979, Compound 18)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCN(C3)C(=O)CC#N)c(=O)c2cc1OC
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 1.20n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM412675
PNG
(US10399979, Compound 17b)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(CC3CCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C23H25N3O3/c1-28-19-10-16-17(11-20(19)29-2)23(27)26(13-14-6-4-3-5-7-14)21-15-8-9-24-22(15)25-12-18(16)21/h8-12,14H,3-7,13H2,1-2H3,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM412680
PNG
(US10399979, Compound 17d)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C24H27N3O3/c1-29-20-12-17-18(13-21(20)30-2)24(28)27(15-8-6-4-3-5-7-9-15)22-16-10-11-25-23(16)26-14-19(17)22/h10-15H,3-9H2,1-2H3,(H,25,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM412674
PNG
(US10399979, Compound 17a)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C22H23N3O3/c1-27-18-10-15-16(11-19(18)28-2)22(26)25(13-6-4-3-5-7-13)20-14-8-9-23-21(14)24-12-17(15)20/h8-13H,3-7H2,1-2H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM412673
PNG
(US10399979, Compound 13c)
Show SMILES CCOC(=O)C(CC)n1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM412676
PNG
(US10399979, Compound 17c)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C23H25N3O3/c1-28-19-11-16-17(12-20(19)29-2)23(27)26(14-7-5-3-4-6-8-14)21-15-9-10-24-22(15)25-13-18(16)21/h9-14H,3-8H2,1-2H3,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM412687
PNG
(US10399979, Compound 18)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCN(C3)C(=O)CC#N)c(=O)c2cc1OC
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM412674
PNG
(US10399979, Compound 17a)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C22H23N3O3/c1-27-18-10-15-16(11-19(18)28-2)22(26)25(13-6-4-3-5-7-13)20-14-8-9-23-21(14)24-12-17(15)20/h8-13H,3-7H2,1-2H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM412687
PNG
(US10399979, Compound 18)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCN(C3)C(=O)CC#N)c(=O)c2cc1OC
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 3.10n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM412690
PNG
(US10399979, Compound 20a)
Show SMILES CC[C@H](C(=O)N1CC(C1)C#N)n1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM412675
PNG
(US10399979, Compound 17b)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(CC3CCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C23H25N3O3/c1-28-19-10-16-17(11-20(19)29-2)23(27)26(13-14-6-4-3-5-7-14)21-15-8-9-24-22(15)25-12-18(16)21/h8-12,14H,3-7,13H2,1-2H3,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM437709
PNG
(US10617706, Example 143)
Show SMILES OB(O)c1cccc(c1)N1C2NC(=O)N(C(=O)C2=Cc2ccc(cc12)C#N)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H16BClN4O4/c26-17-6-8-18(9-7-17)30-23(31)20-11-15-5-4-14(13-27)10-21(15)29(22(20)28-24(30)32)19-3-1-2-16(12-19)25(33)34/h1-12,22,33-34H,(H,28,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.85n/an/an/an/an/an/a



REGENTS OF THE UNIVERSITY OF MINNESOTA; THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES

US Patent


Assay Description
The enzymatic activity of TDP2 was measured with a SUMO hTDP2cat fluorescence-based biochemical assay. To a black 384-well plate, 10 μL of compo...


US Patent US10617706 (2020)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50482161
PNG
(CHEMBL1082256)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)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)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(N)=O
Show InChI InChI=1S/C122H212N52O23/c1-12-67(9)93(112(196)154-62-92(178)157-74(34-21-47-146-115(128)129)96(180)159-76(36-23-49-148-117(132)133)98(182)161-78(38-25-51-150-119(136)137)100(184)163-80(40-27-53-152-121(140)141)102(186)164-79(39-26-52-151-120(138)139)101(185)162-77(37-24-50-149-118(134)135)99(183)160-75(35-22-48-147-116(130)131)97(181)158-73(95(125)179)33-20-46-145-114(126)127)173-105(189)81(41-28-54-153-122(142)143)165-109(193)87(58-70-29-16-14-17-30-70)170-110(194)89(60-72-61-144-63-155-72)172-113(197)94(68(10)13-2)174-111(195)88(59-71-31-18-15-19-32-71)171-108(192)86(57-66(7)8)169-107(191)85(56-65(5)6)168-104(188)83(43-45-91(124)177)166-103(187)82(42-44-90(123)176)167-106(190)84(55-64(3)4)156-69(11)175/h14-19,29-32,61,63-68,73-89,93-94H,12-13,20-28,33-60,62H2,1-11H3,(H2,123,176)(H2,124,177)(H2,125,179)(H,144,155)(H,154,196)(H,156,175)(H,157,178)(H,158,181)(H,159,180)(H,160,183)(H,161,182)(H,162,185)(H,163,184)(H,164,186)(H,165,193)(H,166,187)(H,167,190)(H,168,188)(H,169,191)(H,170,194)(H,171,192)(H,172,197)(H,173,189)(H,174,195)(H4,126,127,145)(H4,128,129,146)(H4,130,131,147)(H4,132,133,148)(H4,134,135,149)(H4,136,137,150)(H4,138,139,151)(H4,140,141,152)(H4,142,143,153)/t67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity after 1 hr by densitometric analysis


J Med Chem 53: 5356-60 (2010)


Article DOI: 10.1021/jm1003528
BindingDB Entry DOI: 10.7270/Q2BG2RT5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM412674
PNG
(US10399979, Compound 17a)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C22H23N3O3/c1-27-18-10-15-16(11-19(18)28-2)22(26)25(13-6-4-3-5-7-13)20-14-8-9-23-21(14)24-12-17(15)20/h8-13H,3-7H2,1-2H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM412687
PNG
(US10399979, Compound 18)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCN(C3)C(=O)CC#N)c(=O)c2cc1OC
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 4.40n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50482160
PNG
(CHEMBL1082257)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)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)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(N)=O
Show InChI InChI=1S/C154H269N61O31/c1-19-82(12)115(140(242)189-77-113(219)193-93(45-31-61-180-146(160)161)123(225)195-95(47-33-63-182-148(164)165)125(227)197-97(49-35-65-184-150(168)169)127(229)199-99(51-37-67-186-152(172)173)129(231)200-98(50-36-66-185-151(170)171)128(230)198-96(48-34-64-183-149(166)167)126(228)196-94(46-32-62-181-147(162)163)124(226)194-92(120(157)222)44-30-60-179-145(158)159)212-132(234)100(52-38-68-187-153(174)175)201-137(239)108(73-89-40-26-24-27-41-89)207-138(240)110(75-91-76-178-78-190-91)210-143(245)117(84(14)21-3)214-139(241)109(74-90-42-28-25-29-43-90)208-136(238)106(71-80(8)9)206-135(237)105(70-79(6)7)205-131(233)104(55-58-112(156)218)202-130(232)103(54-57-111(155)217)203-134(236)107(72-81(10)11)209-142(244)116(83(13)20-2)213-133(235)101(53-39-69-188-154(176)177)204-141(243)118(85(15)22-4)215-144(246)119(86(16)23-5)211-121(223)87(17)191-122(224)102(192-88(18)216)56-59-114(220)221/h24-29,40-43,76,78-87,92-110,115-119H,19-23,30-39,44-75,77H2,1-18H3,(H2,155,217)(H2,156,218)(H2,157,222)(H,178,190)(H,189,242)(H,191,224)(H,192,216)(H,193,219)(H,194,226)(H,195,225)(H,196,228)(H,197,227)(H,198,230)(H,199,229)(H,200,231)(H,201,239)(H,202,232)(H,203,236)(H,204,243)(H,205,233)(H,206,237)(H,207,240)(H,208,238)(H,209,244)(H,210,245)(H,211,223)(H,212,234)(H,213,235)(H,214,241)(H,215,246)(H,220,221)(H4,158,159,179)(H4,160,161,180)(H4,162,163,181)(H4,164,165,182)(H4,166,167,183)(H4,168,169,184)(H4,170,171,185)(H4,172,173,186)(H4,174,175,187)(H4,176,177,188)/t82-,83-,84-,85-,86-,87-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,115-,116-,117-,118-,119-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity after 1 hr by densitometric analysis


J Med Chem 53: 5356-60 (2010)


Article DOI: 10.1021/jm1003528
BindingDB Entry DOI: 10.7270/Q2BG2RT5
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM437686
PNG
(US10617706, Example 120)
Show SMILES OB(O)c1cccc(Oc2ccc(cc2)N2C3NC(=O)NC(=O)C3=Cc3ccc(cc23)C#N)c1
Show InChI InChI=1S/C24H17BN4O5/c26-13-14-4-5-15-11-20-22(27-24(31)28-23(20)30)29(21(15)10-14)17-6-8-18(9-7-17)34-19-3-1-2-16(12-19)25(32)33/h1-12,22,32-33H,(H2,27,28,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.01n/an/an/an/an/an/a



REGENTS OF THE UNIVERSITY OF MINNESOTA; THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES

US Patent


Assay Description
The enzymatic activity of TDP2 was measured with a SUMO hTDP2cat fluorescence-based biochemical assay. To a black 384-well plate, 10 μL of compo...


US Patent US10617706 (2020)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50466000
PNG
(CHEMBL4287893)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCNC3)c(=O)c2cc1OC
Show InChI InChI=1S/C21H22N4O3/c1-27-17-8-14-15(9-18(17)28-2)21(26)25(12-4-3-6-22-10-12)19-13-5-7-23-20(13)24-11-16(14)19/h5,7-9,11-12,22H,3-4,6,10H2,1-2H3,(H,23,24)/t12-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.30n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
Purchase

CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50482160
PNG
(CHEMBL1082257)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)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)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(N)=O
Show InChI InChI=1S/C154H269N61O31/c1-19-82(12)115(140(242)189-77-113(219)193-93(45-31-61-180-146(160)161)123(225)195-95(47-33-63-182-148(164)165)125(227)197-97(49-35-65-184-150(168)169)127(229)199-99(51-37-67-186-152(172)173)129(231)200-98(50-36-66-185-151(170)171)128(230)198-96(48-34-64-183-149(166)167)126(228)196-94(46-32-62-181-147(162)163)124(226)194-92(120(157)222)44-30-60-179-145(158)159)212-132(234)100(52-38-68-187-153(174)175)201-137(239)108(73-89-40-26-24-27-41-89)207-138(240)110(75-91-76-178-78-190-91)210-143(245)117(84(14)21-3)214-139(241)109(74-90-42-28-25-29-43-90)208-136(238)106(71-80(8)9)206-135(237)105(70-79(6)7)205-131(233)104(55-58-112(156)218)202-130(232)103(54-57-111(155)217)203-134(236)107(72-81(10)11)209-142(244)116(83(13)20-2)213-133(235)101(53-39-69-188-154(176)177)204-141(243)118(85(15)22-4)215-144(246)119(86(16)23-5)211-121(223)87(17)191-122(224)102(192-88(18)216)56-59-114(220)221/h24-29,40-43,76,78-87,92-110,115-119H,19-23,30-39,44-75,77H2,1-18H3,(H2,155,217)(H2,156,218)(H2,157,222)(H,178,190)(H,189,242)(H,191,224)(H,192,216)(H,193,219)(H,194,226)(H,195,225)(H,196,228)(H,197,227)(H,198,230)(H,199,229)(H,200,231)(H,201,239)(H,202,232)(H,203,236)(H,204,243)(H,205,233)(H,206,237)(H,207,240)(H,208,238)(H,209,244)(H,210,245)(H,211,223)(H,212,234)(H,213,235)(H,214,241)(H,215,246)(H,220,221)(H4,158,159,179)(H4,160,161,180)(H4,162,163,181)(H4,164,165,182)(H4,166,167,183)(H4,168,169,184)(H4,170,171,185)(H4,172,173,186)(H4,174,175,187)(H4,176,177,188)/t82-,83-,84-,85-,86-,87-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,115-,116-,117-,118-,119-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase 3'-end processing activity after 1 hr by densitometric analysis


J Med Chem 53: 5356-60 (2010)


Article DOI: 10.1021/jm1003528
BindingDB Entry DOI: 10.7270/Q2BG2RT5
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM437707
PNG
(US10617706, Example 141)
Show SMILES CS(=O)(=O)Nc1cccc(c1)N1C2NC(=O)N(C(=O)C2=Cc2ccc(cc12)C#N)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18ClN5O4S/c1-36(34,35)29-18-3-2-4-20(13-18)30-22-11-15(14-27)5-6-16(22)12-21-23(30)28-25(33)31(24(21)32)19-9-7-17(26)8-10-19/h2-13,23,29H,1H3,(H,28,33)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.09n/an/an/an/an/an/a



REGENTS OF THE UNIVERSITY OF MINNESOTA; THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES

US Patent


Assay Description
The enzymatic activity of TDP2 was measured with a SUMO hTDP2cat fluorescence-based biochemical assay. To a black 384-well plate, 10 μL of compo...


US Patent US10617706 (2020)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM50521692
PNG
(CHEMBL4441013)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C25H16ClN5O4S/c1-36(34,35)29-18-3-2-4-20(13-18)30-22-11-15(14-27)5-6-16(22)12-21-23(30)28-25(33)31(24(21)32)19-9-7-17(26)8-10-19/h2-13,29H,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.10n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...


J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM437708
PNG
(US10617706, Example 142)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)N1C2NC(=O)N(C(=O)C2=Cc2ccc(cc12)C#N)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18ClN5O4S/c1-36(34,35)29-18-6-10-19(11-7-18)30-22-12-15(14-27)2-3-16(22)13-21-23(30)28-25(33)31(24(21)32)20-8-4-17(26)5-9-20/h2-13,23,29H,1H3,(H,28,33)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 6.49n/an/an/an/an/an/a



REGENTS OF THE UNIVERSITY OF MINNESOTA; THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES

US Patent


Assay Description
The enzymatic activity of TDP2 was measured with a SUMO hTDP2cat fluorescence-based biochemical assay. To a black 384-well plate, 10 μL of compo...


US Patent US10617706 (2020)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM50521699
PNG
(CHEMBL4572376)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C25H16ClN5O4S/c1-36(34,35)29-18-6-10-19(11-7-18)30-22-12-15(14-27)2-3-16(22)13-21-23(30)28-25(33)31(24(21)32)20-8-4-17(26)5-9-20/h2-13,29H,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...


J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM412676
PNG
(US10399979, Compound 17c)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C23H25N3O3/c1-28-19-11-16-17(12-20(19)29-2)23(27)26(14-7-5-3-4-6-8-14)21-15-9-10-24-22(15)25-13-18(16)21/h9-14H,3-8H2,1-2H3,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 6.60n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM412672
PNG
(US10399979, Compound 13b)
Show SMILES COC(=O)Cn1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O
Show InChI InChI=1S/C19H17N3O5/c1-25-14-6-11-12(7-15(14)26-2)19(24)22(9-16(23)27-3)17-10-4-5-20-18(10)21-8-13(11)17/h4-8H,9H2,1-3H3,(H,20,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 6.70n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(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

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
PDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase strand transfer activity by gel-based assay


J Med Chem 58: 1915-28 (2015)


Article DOI: 10.1021/jm501799k
BindingDB Entry DOI: 10.7270/Q2QJ7JZG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
PDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/a



"Sapienza" Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by el...


J Med Chem 56: 8588-98 (2013)


Article DOI: 10.1021/jm401040b
BindingDB Entry DOI: 10.7270/Q2BZ690C
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM437703
PNG
(US10617706, Example 137)
Show SMILES Oc1cccc(c1)N1C2NC(=O)N(C(=O)C2=Cc2ccc(cc12)C#N)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H15ClN4O3/c25-16-6-8-17(9-7-16)29-23(31)20-11-15-5-4-14(13-26)10-21(15)28(22(20)27-24(29)32)18-2-1-3-19(30)12-18/h1-12,22,30H,(H,27,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 7.25n/an/an/an/an/an/a



REGENTS OF THE UNIVERSITY OF MINNESOTA; THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES

US Patent


Assay Description
The enzymatic activity of TDP2 was measured with a SUMO hTDP2cat fluorescence-based biochemical assay. To a black 384-well plate, 10 μL of compo...


US Patent US10617706 (2020)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM50521689
PNG
(CHEMBL4436202)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13ClN4O3/c25-16-6-8-17(9-7-16)29-23(31)20-11-15-5-4-14(13-26)10-21(15)28(22(20)27-24(29)32)18-2-1-3-19(30)12-18/h1-12,30H
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.30n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...


J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50482161
PNG
(CHEMBL1082256)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)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)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(N)=O
Show InChI InChI=1S/C122H212N52O23/c1-12-67(9)93(112(196)154-62-92(178)157-74(34-21-47-146-115(128)129)96(180)159-76(36-23-49-148-117(132)133)98(182)161-78(38-25-51-150-119(136)137)100(184)163-80(40-27-53-152-121(140)141)102(186)164-79(39-26-52-151-120(138)139)101(185)162-77(37-24-50-149-118(134)135)99(183)160-75(35-22-48-147-116(130)131)97(181)158-73(95(125)179)33-20-46-145-114(126)127)173-105(189)81(41-28-54-153-122(142)143)165-109(193)87(58-70-29-16-14-17-30-70)170-110(194)89(60-72-61-144-63-155-72)172-113(197)94(68(10)13-2)174-111(195)88(59-71-31-18-15-19-32-71)171-108(192)86(57-66(7)8)169-107(191)85(56-65(5)6)168-104(188)83(43-45-91(124)177)166-103(187)82(42-44-90(123)176)167-106(190)84(55-64(3)4)156-69(11)175/h14-19,29-32,61,63-68,73-89,93-94H,12-13,20-28,33-60,62H2,1-11H3,(H2,123,176)(H2,124,177)(H2,125,179)(H,144,155)(H,154,196)(H,156,175)(H,157,178)(H,158,181)(H,159,180)(H,160,183)(H,161,182)(H,162,185)(H,163,184)(H,164,186)(H,165,193)(H,166,187)(H,167,190)(H,168,188)(H,169,191)(H,170,194)(H,171,192)(H,172,197)(H,173,189)(H,174,195)(H4,126,127,145)(H4,128,129,146)(H4,130,131,147)(H4,132,133,148)(H4,134,135,149)(H4,136,137,150)(H4,138,139,151)(H4,140,141,152)(H4,142,143,153)/t67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase 3'-end processing activity after 1 hr by densitometric analysis


J Med Chem 53: 5356-60 (2010)


Article DOI: 10.1021/jm1003528
BindingDB Entry DOI: 10.7270/Q2BG2RT5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50020284
PNG
(CHEMBL3288833)
Show SMILES COC(=O)[C@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1
Show InChI InChI=1S/C25H20F2N4O5/c1-36-25(34)20(14-6-3-2-4-7-14)30-21-17-8-5-11-28-22(17)31(35)24(33)19(21)23(32)29-13-15-9-10-16(26)12-18(15)27/h2-12,20,30,35H,13H2,1H3,(H,29,32)/t20-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 8.20n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate


J Med Chem 57: 5190-202 (2014)


Article DOI: 10.1021/jm5001908
BindingDB Entry DOI: 10.7270/Q2JS9S0F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM437685
PNG
(US10617706, Example 119)
Show SMILES CC1(C)OB(OC1(C)C)c1cccc(Oc2ccc(cc2)N2C3NC(=O)NC(=O)C3=Cc3ccc(cc23)C#N)c1
Show InChI InChI=1S/C30H27BN4O5/c1-29(2)30(3,4)40-31(39-29)20-6-5-7-23(16-20)38-22-12-10-21(11-13-22)35-25-14-18(17-32)8-9-19(25)15-24-26(35)33-28(37)34-27(24)36/h5-16,26H,1-4H3,(H2,33,34,36,37)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8.28n/an/an/an/an/an/a



REGENTS OF THE UNIVERSITY OF MINNESOTA; THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES

US Patent


Assay Description
The enzymatic activity of TDP2 was measured with a SUMO hTDP2cat fluorescence-based biochemical assay. To a black 384-well plate, 10 μL of compo...


US Patent US10617706 (2020)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50020294
PNG
(CHEMBL3288834)
Show SMILES COC(=O)[C@H](CO)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
Show InChI InChI=1S/C20H18F2N4O6/c1-32-20(30)14(9-27)25-16-12-3-2-6-23-17(12)26(31)19(29)15(16)18(28)24-8-10-4-5-11(21)7-13(10)22/h2-7,14,25,27,31H,8-9H2,1H3,(H,24,28)/t14-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.40n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate


J Med Chem 57: 5190-202 (2014)


Article DOI: 10.1021/jm5001908
BindingDB Entry DOI: 10.7270/Q2JS9S0F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM412680
PNG
(US10399979, Compound 17d)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCCCCCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C24H27N3O3/c1-29-20-12-17-18(13-21(20)30-2)24(28)27(15-8-6-4-3-5-7-9-15)22-16-10-11-25-23(16)26-14-19(17)22/h10-15H,3-9H2,1-2H3,(H,25,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 8.40n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50466000
PNG
(CHEMBL4287893)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n([C@@H]3CCCNC3)c(=O)c2cc1OC
Show InChI InChI=1S/C21H22N4O3/c1-27-17-8-14-15(9-18(17)28-2)21(26)25(12-4-3-6-22-10-12)19-13-5-7-23-20(13)24-11-16(14)19/h5,7-9,11-12,22H,3-4,6,10H2,1-2H3,(H,23,24)/t12-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.90n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM412671
PNG
(US10399979, Compound 13a)
Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(CC(=O)OC(C)(C)C)c(=O)c2cc1OC
Show InChI InChI=1S/C22H23N3O5/c1-22(2,3)30-18(26)11-25-19-12-6-7-23-20(12)24-10-15(19)13-8-16(28-4)17(29-5)9-14(13)21(25)27/h6-10H,11H2,1-5H3,(H,23,24)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 9.90n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM412672
PNG
(US10399979, Compound 13b)
Show SMILES COC(=O)Cn1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O
Show InChI InChI=1S/C19H17N3O5/c1-25-14-6-11-12(7-15(14)26-2)19(24)22(9-16(23)27-3)17-10-4-5-20-18(10)21-8-13(11)17/h4-8H,9H2,1-3H3,(H,20,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
UniChem
Article
PubMed
n/an/a 9.90n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50020283
PNG
(CHEMBL3288832)
Show SMILES COC(=O)[C@@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1
Show InChI InChI=1S/C25H20F2N4O5/c1-36-25(34)20(14-6-3-2-4-7-14)30-21-17-8-5-11-28-22(17)31(35)24(33)19(21)23(32)29-13-15-9-10-16(26)12-18(15)27/h2-12,20,30,35H,13H2,1H3,(H,29,32)/t20-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate


J Med Chem 57: 5190-202 (2014)


Article DOI: 10.1021/jm5001908
BindingDB Entry DOI: 10.7270/Q2JS9S0F
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 3110 total )  |  Next  |  Last  >>
Jump to: