new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 114 hits with Last Name = 'ohta' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362835
PNG
(CHEMBL1940400)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1cccc(O)c1
Show InChI InChI=1S/C19H20O5/c1-23-18-13-17(21)9-7-15(18)8-10-19(22)24-11-3-5-14-4-2-6-16(20)12-14/h2,4,6-10,12-13,20-21H,3,5,11H2,1H3/b10-8+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.60n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ lin...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50384947
PNG
(CHEMBL521703)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(N)=O)[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1 |r|
Show InChI InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
6.90n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged 17betaHSD5 expressed in Escherichia coli by radiometric assay


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM35905
PNG
(Tolfenamic acid | cid_610479 | flufenamic acid ana...)
Show SMILES Cc1c(Cl)cccc1Nc1ccccc1C(O)=O
Show InChI InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
8n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C3 using S-(+)-1,2,3,4-tetrahydro-1-naphthol as substrate


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50029207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
46n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ link...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50384946
PNG
(CHEMBL511708)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)ccc1-[#8]-[#6](=O)-[#6]-[#6]-c1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry in prese...


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50384946
PNG
(CHEMBL511708)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)ccc1-[#8]-[#6](=O)-[#6]-[#6]-c1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometr...


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50384946
PNG
(CHEMBL511708)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)ccc1-[#8]-[#6](=O)-[#6]-[#6]-c1ccccc1
Show InChI InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
56n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50090488
PNG
(1-Benzyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol ...)
Show SMILES Oc1cc2CCNC(Cc3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
640n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine receptor D2 by displacing the radioligand [3H]-YM-09151-2 (0.5 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50362836
PNG
(ARTEPILLIN)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)cc(-[#6]\[#6]=[#6](\[#6])-[#6])c1-[#8]
Show InChI InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
680n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50362836
PNG
(ARTEPILLIN)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)cc(-[#6]\[#6]=[#6](\[#6])-[#6])c1-[#8]
Show InChI InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
680n/an/an/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry in prese...


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50017041
PNG
((RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline | 1,2...)
Show SMILES C(C1NCCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
3.57E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine receptor D2 by displacing the radioligand [3H]-YM-09151-2 (0.5 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50090489
PNG
(4-(1,2,3,4-Tetrahydro-isoquinolin-1-ylmethyl)-benz...)
Show SMILES Oc1ccc(CC2NCCc3ccccc23)cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-6-5-11(10-16(15)19)9-14-13-4-2-1-3-12(13)7-8-17-14/h1-6,10,14,17-19H,7-9H2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
8.79E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine receptor D2 by displacing the radioligand [3H]-YM-09151-2 (0.5 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50090488
PNG
(1-Benzyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol ...)
Show SMILES Oc1cc2CCNC(Cc3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
9.27E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine receptor D1 by displacing the radioligand [3H]-SCH-23,390 (1.5 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50090489
PNG
(4-(1,2,3,4-Tetrahydro-isoquinolin-1-ylmethyl)-benz...)
Show SMILES Oc1ccc(CC2NCCc3ccccc23)cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-6-5-11(10-16(15)19)9-14-13-4-2-1-3-12(13)7-8-17-14/h1-6,10,14,17-19H,7-9H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
2.15E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine transporter by displacing the radioligand [3H]-GBR-12,935 (1.0 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50017041
PNG
((RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline | 1,2...)
Show SMILES C(C1NCCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
3.66E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine transporter by displacing the radioligand [3H]-GBR-12,935 (1.0 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50090488
PNG
(1-Benzyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol ...)
Show SMILES Oc1cc2CCNC(Cc3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
5.76E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine transporter by displacing the radioligand [3H]-GBR-12,935 (1.0 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50090489
PNG
(4-(1,2,3,4-Tetrahydro-isoquinolin-1-ylmethyl)-benz...)
Show SMILES Oc1ccc(CC2NCCc3ccccc23)cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-6-5-11(10-16(15)19)9-14-13-4-2-1-3-12(13)7-8-17-14/h1-6,10,14,17-19H,7-9H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
1.75E+5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine receptor D1 by displacing the radioligand [3H]-SCH-23,390 (1.5 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM50017041
PNG
((RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline | 1,2...)
Show SMILES C(C1NCCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
2.49E+5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
The compound has been evaluated for its binding affinity towards Dopamine receptor D1 by displacing the radioligand [3H]-SCH-23,390 (1.5 nM) in rat s...


Bioorg Med Chem Lett 10: 1669-71 (2000)


BindingDB Entry DOI: 10.7270/Q2M61JH0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046030
PNG
(CHEMBL3310126)
Show SMILES Fc1ccc(cc1)-c1n[nH]c(CCCc2ccccc2)c1-c1ccncc1
Show InChI InChI=1S/C23H20FN3/c24-20-11-9-19(10-12-20)23-22(18-13-15-25-16-14-18)21(26-27-23)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-16H,4,7-8H2,(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.950n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046053
PNG
(CHEMBL3310146)
Show SMILES Fc1ccc(-c2noc(NC(=O)Cc3ccccc3Cl)c2-c2ccncn2)c(F)c1
Show InChI InChI=1S/C21H13ClF2N4O2/c22-15-4-2-1-3-12(15)9-18(29)27-21-19(17-7-8-25-11-26-17)20(28-30-21)14-6-5-13(23)10-16(14)24/h1-8,10-11H,9H2,(H,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046056
PNG
(CHEMBL3310149)
Show SMILES Cc1cccc(c1)-c1noc(NC(=O)Cc2ccccc2Cl)c1-c1ccncn1
Show InChI InChI=1S/C22H17ClN4O2/c1-14-5-4-7-16(11-14)21-20(18-9-10-24-13-25-18)22(29-27-21)26-19(28)12-15-6-2-3-8-17(15)23/h2-11,13H,12H2,1H3,(H,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046057
PNG
(CHEMBL3310276)
Show SMILES Cc1ccccc1CC(=O)Nc1onc(c1-c1ccncn1)-c1ccc(F)c(C)c1
Show InChI InChI=1S/C23H19FN4O2/c1-14-5-3-4-6-16(14)12-20(29)27-23-21(19-9-10-25-13-26-19)22(28-30-23)17-7-8-18(24)15(2)11-17/h3-11,13H,12H2,1-2H3,(H,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.5n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046036
PNG
(CHEMBL3310130)
Show SMILES Cn1nc(NC(=O)Cc2ccccc2)c(c1-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C23H19FN4O/c1-28-22(18-7-9-19(24)10-8-18)21(17-11-13-25-14-12-17)23(27-28)26-20(29)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,26,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.70n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362835
PNG
(CHEMBL1940400)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1cccc(O)c1
Show InChI InChI=1S/C19H20O5/c1-23-18-13-17(21)9-7-15(18)8-10-19(22)24-11-3-5-14-4-2-6-16(20)12-14/h2,4,6-10,12-13,20-21H,3,5,11H2,1H3/b10-8+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.20n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046048
PNG
(CHEMBL3310141)
Show SMILES Fc1ccc(cc1)-c1noc(NC(=O)Cc2ccccc2Cl)c1-c1ccncn1
Show InChI InChI=1S/C21H14ClFN4O2/c22-16-4-2-1-3-14(16)11-18(28)26-21-19(17-9-10-24-12-25-17)20(27-29-21)13-5-7-15(23)8-6-13/h1-10,12H,11H2,(H,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.90n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046050
PNG
(CHEMBL3310143)
Show SMILES Cc1ccc(C)c(CC(=O)Nc2onc(c2-c2ccncn2)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C23H19FN4O2/c1-14-3-4-15(2)17(11-14)12-20(29)27-23-21(19-9-10-25-13-26-19)22(28-30-23)16-5-7-18(24)8-6-16/h3-11,13H,12H2,1-2H3,(H,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.40n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362841
PNG
(CHEMBL1940399)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1ccccc1O
Show InChI InChI=1S/C19H20O5/c1-23-18-13-16(20)10-8-15(18)9-11-19(22)24-12-4-6-14-5-2-3-7-17(14)21/h2-3,5,7-11,13,20-21H,4,6,12H2,1H3/b11-9+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046052
PNG
(CHEMBL3310145)
Show SMILES Clc1ccc(cc1)-c1noc(NC(=O)Cc2ccccc2Cl)c1-c1ccncn1
Show InChI InChI=1S/C21H14Cl2N4O2/c22-15-7-5-13(6-8-15)20-19(17-9-10-24-12-25-17)21(29-27-20)26-18(28)11-14-3-1-2-4-16(14)23/h1-10,12H,11H2,(H,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046049
PNG
(CHEMBL3310142)
Show SMILES Fc1ccc(cc1)-c1noc(NC(=O)Cc2c(F)cccc2Cl)c1-c1ccncn1
Show InChI InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362844
PNG
(CHEMBL1940396)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCc1cccc(O)c1
Show InChI InChI=1S/C18H18O5/c1-22-17-12-16(20)7-5-14(17)6-8-18(21)23-10-9-13-3-2-4-15(19)11-13/h2-8,11-12,19-20H,9-10H2,1H3/b8-6+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362846
PNG
(CHEMBL1940394)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCc1ccccc1
Show InChI InChI=1S/C18H18O4/c1-21-17-13-16(19)9-7-15(17)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362843
PNG
(CHEMBL1940397)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCc1ccc(O)cc1
Show InChI InChI=1S/C18H18O5/c1-22-17-12-16(20)8-4-14(17)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362842
PNG
(CHEMBL1940398)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C19H20O4/c1-22-18-14-17(20)11-9-16(18)10-12-19(21)23-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,20H,5,8,13H2,1H3/b12-10+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046033
PNG
(CHEMBL3310128)
Show SMILES Fc1ccc(cc1)-c1n[nH]c(NC(=O)Cc2ccccc2)c1-c1ccncc1
Show InChI InChI=1S/C22H17FN4O/c23-18-8-6-17(7-9-18)21-20(16-10-12-24-13-11-16)22(27-26-21)25-19(28)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362845
PNG
(CHEMBL1940395)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCc1ccccc1O
Show InChI InChI=1S/C18H18O5/c1-22-17-12-15(19)8-6-14(17)7-9-18(21)23-11-10-13-4-2-3-5-16(13)20/h2-9,12,19-20H,10-11H2,1H3/b9-7+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362847
PNG
(CHEMBL1940393)
Show SMILES Oc1ccc(\C=C\C(=O)OCCCc2ccccc2)cc1
Show InChI InChI=1S/C18H18O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-13,19H,4,7,14H2/b13-10+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046042
PNG
(CHEMBL3310136)
Show SMILES Fc1ccc(cc1)-c1noc(NC(=O)CCc2ccccc2)c1-c1ccncc1
Show InChI InChI=1S/C23H18FN3O2/c24-19-9-7-18(8-10-19)22-21(17-12-14-25-15-13-17)23(29-27-22)26-20(28)11-6-16-4-2-1-3-5-16/h1-5,7-10,12-15H,6,11H2,(H,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362840
PNG
(CHEMBL1940401)
Show SMILES COc1cc(O)ccc1\C=C\C(=O)OCCCc1ccc(O)cc1
Show InChI InChI=1S/C19H20O5/c1-23-18-13-17(21)10-6-15(18)7-11-19(22)24-12-2-3-14-4-8-16(20)9-5-14/h4-11,13,20-21H,2-3,12H2,1H3/b11-7+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046041
PNG
(CHEMBL3310135)
Show SMILES Fc1ccc(cc1)-c1noc(NC(=O)Cc2ccccc2)c1-c1ccncc1
Show InChI InChI=1S/C22H16FN3O2/c23-18-8-6-17(7-9-18)21-20(16-10-12-24-13-11-16)22(28-26-21)25-19(27)14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046047
PNG
(CHEMBL3310140)
Show SMILES Fc1ccc(cc1)-c1noc(NC(=O)Cc2ccccc2F)c1-c1ccncn1
Show InChI InChI=1S/C21H14F2N4O2/c22-15-7-5-13(6-8-15)20-19(17-9-10-24-12-25-17)21(29-27-20)26-18(28)11-14-3-1-2-4-16(14)23/h1-10,12H,11H2,(H,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046046
PNG
(CHEMBL3310139)
Show SMILES Fc1ccc(cc1)-c1noc(NC(=O)Cc2ccccc2)c1-c1ccncn1
Show InChI InChI=1S/C21H15FN4O2/c22-16-8-6-15(7-9-16)20-19(17-10-11-23-13-24-17)21(28-26-20)25-18(27)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 46n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM19429
PNG
(4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine | S...)
Show SMILES Fc1ccc(cc1)-c1n[nH]cc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

DrugBank
PDB
Article
PubMed
n/an/a 67n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM35909
PNG
(2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...)
Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 67n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in mouse NIH3T3 cells assessed as inhibition of DHT-induced transcriptional activation after...


Bioorg Med Chem 16: 8022-8 (2008)


Article DOI: 10.1016/j.bmc.2008.07.055
BindingDB Entry DOI: 10.7270/Q2D50MST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50362851
PNG
(CHEMBL1940390)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1
Show InChI InChI=1S/C17H16O3/c18-16-9-6-15(7-10-16)8-11-17(19)20-13-12-14-4-2-1-3-5-14/h1-11,18H,12-13H2/b11-8+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 69n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046034
PNG
(CHEMBL3310129)
Show SMILES Cn1nc(c(c1N)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C15H13FN4/c1-20-15(17)13(10-6-8-18-9-7-10)14(19-20)11-2-4-12(16)5-3-11/h2-9H,17H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 70n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50362838
PNG
(CHEMBL249448)
Show SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 78n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spe...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50029207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50362839
PNG
(CHEMBL249447)
Show SMILES O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1 |r,wU:2.25,4.22,wD:1.0,7.8,4.4,(-1.06,-23.53,;-1.06,-21.99,;.29,-21.22,;.29,-19.66,;-1.06,-18.89,;.22,-18.03,;-2.39,-19.66,;-2.39,-21.22,;-3.73,-21.99,;-3.73,-23.53,;-2.39,-24.3,;-5.06,-24.3,;-5.06,-25.84,;-6.39,-26.61,;-7.73,-25.84,;-9.06,-26.61,;-9.06,-28.15,;-10.39,-28.92,;-7.72,-28.92,;-7.71,-30.46,;-6.39,-28.15,;-1.91,-17.6,;-.95,-16.4,;-3.45,-17.53,;1.62,-21.99,;1.61,-23.53,;.28,-24.3,;2.95,-24.3,;2.94,-25.84,;4.27,-26.62,;4.26,-28.16,;5.59,-28.93,;6.93,-28.16,;8.26,-28.93,;6.93,-26.61,;8.26,-25.84,;5.6,-25.85,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 88n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spe...


Eur J Med Chem 48: 321-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.034
BindingDB Entry DOI: 10.7270/Q2TT4RDB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046032
PNG
(CHEMBL3310127)
Show SMILES Nc1[nH]nc(c1-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN4/c15-11-3-1-10(2-4-11)13-12(14(16)19-18-13)9-5-7-17-8-6-9/h1-8H,(H3,16,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 97n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50046037
PNG
(CHEMBL3310131)
Show SMILES Nc1onc(c1-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O/c15-11-3-1-10(2-4-11)13-12(14(16)19-18-13)9-5-7-17-8-6-9/h1-8H,16H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 105n/an/an/an/an/an/a



ASKA Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay


Bioorg Med Chem 22: 4162-76 (2014)


Article DOI: 10.1016/j.bmc.2014.05.045
BindingDB Entry DOI: 10.7270/Q2C82BXS
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 114 total )  |  Next  |  Last  >>
Jump to: