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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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85%
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Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
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Identical Ligands in BindingDB
Found
4
hits Enzyme Inhibition Constant Data
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(Institution)
Ligand
Target/Host
Links
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Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Aldo-keto reductase family 1 member C3
(323/323 = 100%)
†
(Homo sapiens (Human))
BDBM50446019
(CHEMBL3103347)
Show SMILES
Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI
InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
PDB
MMDB
KEGG
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antibodypedia
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CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
PDB
Article
PubMed
n/a
n/a
18
n/a
n/a
n/a
n/a
n/a
n/a
University of Auckland
Curated by
ChEMBL
Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Bioorg Med Chem
22:
967
-
77
(2014)
Article DOI:
10.1016/j.bmc.2013.12.050
BindingDB Entry DOI:
10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D Structure (crystal)
Aldo-keto reductase family 1 member C1
(284/323 = 88%)
†
(Homo sapiens (Human))
BDBM50446019
(CHEMBL3103347)
Show SMILES
Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI
InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
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 recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Bioorg Med Chem
22:
967
-
77
(2014)
Article DOI:
10.1016/j.bmc.2013.12.050
BindingDB Entry DOI:
10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D Structure (crystal)
Aldo-keto reductase family 1 member C2
(281/323 = 87%)
†
(Homo sapiens (Human))
BDBM50446019
(CHEMBL3103347)
Show SMILES
Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI
InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
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 recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Bioorg Med Chem
22:
967
-
77
(2014)
Article DOI:
10.1016/j.bmc.2013.12.050
BindingDB Entry DOI:
10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D Structure (crystal)
Aldo-keto reductase family 1 member C3
(323/323 = 100%)
†
(Homo sapiens (Human))
BDBM50446019
(CHEMBL3103347)
Show SMILES
Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI
InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
PDB
Article
PubMed
n/a
n/a
110
n/a
n/a
n/a
n/a
n/a
n/a
University of Auckland
Curated by
ChEMBL
Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Bioorg Med Chem
22:
967
-
77
(2014)
Article DOI:
10.1016/j.bmc.2013.12.050
BindingDB Entry DOI:
10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D Structure (crystal)
Reorder this table by
ec50
Reorder this table by
ic50
Reorder this table by
ki
Reorder this table by
pH
Reorder this table by
T
Reorder this table by
ΔH°
Reorder this table by
-TΔS°
Change energy units to:
kcal/mole
Search BindingMOAD for More Affinity Data:
*
indicates data uncertainty>20%
*
0.9 Tanimoto similarity
†
Identities from BLAST output