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BDBM50209938 (2S,3S,11bS)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-amine::CHEMBL234412

SMILES: CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N

InChI Key: InChIKey=IYTDSNSLAQHLJL-JKWYNMBVNA-N

Data: 5 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 5 hits for monomerid = 50209938   
Target
(Institution)
LigandTarget
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
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50209938
PNG
((2S,3S,11bS)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-...)
Show SMILES CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N |r|
Show InChI InChI=1/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16-,17-/s2
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PC sid
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PDB
Article
PubMed
n/an/a 520n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 17: 2966-70 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50209938
PNG
((2S,3S,11bS)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-...)
Show SMILES CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N |r|
Show InChI InChI=1/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16-,17-/s2
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 17: 2966-70 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50209938
PNG
((2S,3S,11bS)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-...)
Show SMILES CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N |r|
Show InChI InChI=1/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16-,17-/s2
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n/an/a 710n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (human))
BDBM50209938
PNG
((2S,3S,11bS)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-...)
Show SMILES CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N |r|
Show InChI InChI=1/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16-,17-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 17: 2966-70 (2007)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50209938
PNG
((2S,3S,11bS)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-...)
Show SMILES CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N |r|
Show InChI InChI=1/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16-,17-/s2
PDB
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 17: 2966-70 (2007)

More data for this
Ligand-Target Pair