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BDBM50195486 CHEMBL222317::ethyl 2-((3R,5S)-4-(4-amino-3,5-dichlorobenzoyl)-3,5-dimethylpiperazin-1-yl)acetate

SMILES: CCOC(=O)CN1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1

InChI Key: InChIKey=KVZJRHSMJYVALC-PHIMTYICSA-N

Data: 2 KI  3 IC50

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 5 hits for monomerid = 50195486   
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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50195486
PNG
(CHEMBL222317 | ethyl 2-((3R,5S)-4-(4-amino-3,5-dic...)
Show SMILES CCOC(=O)CN1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O3/c1-4-25-15(23)9-21-7-10(2)22(11(3)8-21)17(24)12-5-13(18)16(20)14(19)6-12/h5-6,10-11H,4,7-9,20H2,1-3H3/t10-,11+
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PC sid
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13n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA


Bioorg Med Chem Lett 16: 6241-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.035
BindingDB Entry DOI: 10.7270/Q2B857R4
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50195486
PNG
(CHEMBL222317 | ethyl 2-((3R,5S)-4-(4-amino-3,5-dic...)
Show SMILES CCOC(=O)CN1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O3/c1-4-25-15(23)9-21-7-10(2)22(11(3)8-21)17(24)12-5-13(18)16(20)14(19)6-12/h5-6,10-11H,4,7-9,20H2,1-3H3/t10-,11+
PDB
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PC cid
PC sid
UniChem
Article
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14n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 16: 6241-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.035
BindingDB Entry DOI: 10.7270/Q2B857R4
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Rattus norvegicus)
BDBM50195486
PNG
(CHEMBL222317 | ethyl 2-((3R,5S)-4-(4-amino-3,5-dic...)
Show SMILES CCOC(=O)CN1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O3/c1-4-25-15(23)9-21-7-10(2)22(11(3)8-21)17(24)12-5-13(18)16(20)14(19)6-12/h5-6,10-11H,4,7-9,20H2,1-3H3/t10-,11+
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD2


Bioorg Med Chem Lett 16: 6241-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.035
BindingDB Entry DOI: 10.7270/Q2B857R4
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50195486
PNG
(CHEMBL222317 | ethyl 2-((3R,5S)-4-(4-amino-3,5-dic...)
Show SMILES CCOC(=O)CN1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O3/c1-4-25-15(23)9-21-7-10(2)22(11(3)8-21)17(24)12-5-13(18)16(20)14(19)6-12/h5-6,10-11H,4,7-9,20H2,1-3H3/t10-,11+
PDB
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Reactome pathway
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PC sid
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n/an/a 490n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay


Bioorg Med Chem Lett 16: 6241-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.035
BindingDB Entry DOI: 10.7270/Q2B857R4
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (Human))
BDBM50195486
PNG
(CHEMBL222317 | ethyl 2-((3R,5S)-4-(4-amino-3,5-dic...)
Show SMILES CCOC(=O)CN1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O3/c1-4-25-15(23)9-21-7-10(2)22(11(3)8-21)17(24)12-5-13(18)16(20)14(19)6-12/h5-6,10-11H,4,7-9,20H2,1-3H3/t10-,11+
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD2 by SPA


Bioorg Med Chem Lett 16: 6241-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.035
BindingDB Entry DOI: 10.7270/Q2B857R4
More data for this
Ligand-Target Pair