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BDBM50448733 CHEMBL3127866

SMILES: O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(O[C@@H]4CCCO4)nc1C1CC1)C(C3)C2

InChI Key: InChIKey=DQNBVBVCWVYYJO-YGLIMNFHSA-N

Data: 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 3 hits for monomerid = 50448733   
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))
BDBM50448733
PNG
(CHEMBL3127866)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(O[C@@H]4CCCO4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,15.15,TLB:8:7:26:27.1.2,6:1:7.5.4:26,THB:6:5:26:27.1.2,2:1:7:4.3.26,2:3:7:27.6.1,0:1:7:4.3.26,0:1:7.5.4:26,(39.73,-16.8,;38.19,-16.84,;38.23,-15.31,;36.84,-14.7,;35.78,-15.92,;35.75,-17.51,;37.16,-18.1,;34.25,-17.9,;32.92,-18.67,;31.59,-17.91,;31.58,-16.37,;30.26,-18.68,;29.03,-17.76,;27.77,-18.64,;26.31,-18.14,;25.07,-19.06,;25.08,-20.61,;23.62,-21.09,;22.71,-19.85,;23.6,-18.6,;28.22,-20.12,;29.76,-20.14,;30.65,-21.39,;30.78,-22.93,;32.04,-22.04,;35.47,-16.65,;35.49,-15.16,;36.79,-17.16,)|
Show InChI InChI=1S/C21H28N2O4S/c24-19(22-16-13-6-11-7-14(16)10-21(25,8-11)9-13)18-17(12-3-4-12)23-20(28-18)27-15-2-1-5-26-15/h11-16,25H,1-10H2,(H,22,24)/t11?,13?,14?,15-,16-,21-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50448733
PNG
(CHEMBL3127866)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(O[C@@H]4CCCO4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,15.15,TLB:8:7:26:27.1.2,6:1:7.5.4:26,THB:6:5:26:27.1.2,2:1:7:4.3.26,2:3:7:27.6.1,0:1:7:4.3.26,0:1:7.5.4:26,(39.73,-16.8,;38.19,-16.84,;38.23,-15.31,;36.84,-14.7,;35.78,-15.92,;35.75,-17.51,;37.16,-18.1,;34.25,-17.9,;32.92,-18.67,;31.59,-17.91,;31.58,-16.37,;30.26,-18.68,;29.03,-17.76,;27.77,-18.64,;26.31,-18.14,;25.07,-19.06,;25.08,-20.61,;23.62,-21.09,;22.71,-19.85,;23.6,-18.6,;28.22,-20.12,;29.76,-20.14,;30.65,-21.39,;30.78,-22.93,;32.04,-22.04,;35.47,-16.65,;35.49,-15.16,;36.79,-17.16,)|
Show InChI InChI=1S/C21H28N2O4S/c24-19(22-16-13-6-11-7-14(16)10-21(25,8-11)9-13)18-17(12-3-4-12)23-20(28-18)27-15-2-1-5-26-15/h11-16,25H,1-10H2,(H,22,24)/t11?,13?,14?,15-,16-,21-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448733
PNG
(CHEMBL3127866)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(O[C@@H]4CCCO4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,15.15,TLB:8:7:26:27.1.2,6:1:7.5.4:26,THB:6:5:26:27.1.2,2:1:7:4.3.26,2:3:7:27.6.1,0:1:7:4.3.26,0:1:7.5.4:26,(39.73,-16.8,;38.19,-16.84,;38.23,-15.31,;36.84,-14.7,;35.78,-15.92,;35.75,-17.51,;37.16,-18.1,;34.25,-17.9,;32.92,-18.67,;31.59,-17.91,;31.58,-16.37,;30.26,-18.68,;29.03,-17.76,;27.77,-18.64,;26.31,-18.14,;25.07,-19.06,;25.08,-20.61,;23.62,-21.09,;22.71,-19.85,;23.6,-18.6,;28.22,-20.12,;29.76,-20.14,;30.65,-21.39,;30.78,-22.93,;32.04,-22.04,;35.47,-16.65,;35.49,-15.16,;36.79,-17.16,)|
Show InChI InChI=1S/C21H28N2O4S/c24-19(22-16-13-6-11-7-14(16)10-21(25,8-11)9-13)18-17(12-3-4-12)23-20(28-18)27-15-2-1-5-26-15/h11-16,25H,1-10H2,(H,22,24)/t11?,13?,14?,15-,16-,21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair