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BDBM50396690 CHEMBL2172078

SMILES: OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1

InChI Key: InChIKey=KTQWWYGLWQVHDM-CQSZACIVSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50396690   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396690
PNG
(CHEMBL2172078)
Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1
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
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n/an/a>1.00E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50396690
PNG
(CHEMBL2172078)
Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1
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
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C4 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)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50396690
PNG
(CHEMBL2172078)
Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1
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
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n/an/a>3.00E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396690
PNG
(CHEMBL2172078)
Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1
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
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n/an/a 32n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396690
PNG
(CHEMBL2172078)
Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1
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
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n/an/a 32n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM50396690
PNG
(CHEMBL2172078)
Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1
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
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PubMed
n/an/a 32n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396690
PNG
(CHEMBL2172078)
Show SMILES OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1
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
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Reactome pathway
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CHEMBL
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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)