Found 6 hits Enzyme Inhibition Constant Data 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 |
|---|
Aldo-keto reductase family 1 member C3
(323/323 = 100%)†
(Homo sapiens (Human)) | BDBM50396690
(CHEMBL2172078)Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangzhou Medical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az... |
Bioorg Med Chem Lett 26: 5631-5638 (2016)
Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Aldo-keto reductase family 1 member C3
(323/323 = 100%)†
(Homo sapiens (Human)) | BDBM50396690
(CHEMBL2172078)Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangzhou Medical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az... |
Bioorg Med Chem Lett 26: 5631-5638 (2016)
Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Aldo-keto reductase family 1 member C3
(323/323 = 100%)†
(Homo sapiens (Human)) | BDBM50396690
(CHEMBL2172078)Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1... |
J Med Chem 55: 7746-58 (2012)
Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Aldo-keto reductase family 1 member C3
(323/323 = 100%)†
(Homo sapiens (Human)) | BDBM50396690
(CHEMBL2172078)Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet... |
J Med Chem 55: 7746-58 (2012)
Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Aldo-keto reductase family 1 member C2
(281/323 = 87%)†
(Homo sapiens (Human)) | BDBM50396690
(CHEMBL2172078)Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1... |
J Med Chem 55: 7746-58 (2012)
Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Aldo-keto reductase family 1 member C1
(284/323 = 88%)†
(Homo sapiens (Human)) | BDBM50396690
(CHEMBL2172078)Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Auckland
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1... |
J Med Chem 55: 7746-58 (2012)
Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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