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BDBM50126458 (6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-((R)-1-benzyl-pyrrolidin-3-yl)-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione::CHEMBL32255

SMILES: O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1

InChI Key: InChIKey=PPJODYFRWIXBIM-PCFFTZKOSA-N

Data: 4 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 4 hits for monomerid = 50126458   
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
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50126458
PNG
((6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-((R)-1-benzyl-...)
Show SMILES O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H30N4O4/c37-29-18-35(22-12-13-34(17-22)16-20-6-2-1-3-7-20)32(38)26-15-24-23-8-4-5-9-25(23)33-30(24)31(36(26)29)21-10-11-27-28(14-21)40-19-39-27/h1-11,14,22,26,31,33H,12-13,15-19H2/t22-,26-,31-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue


Bioorg Med Chem Lett 13: 1425-8 (2003)


BindingDB Entry DOI: 10.7270/Q2GM86N6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phosphodiesterase 6


(Homo sapiens (Human))
BDBM50126458
PNG
((6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-((R)-1-benzyl-...)
Show SMILES O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H30N4O4/c37-29-18-35(22-12-13-34(17-22)16-20-6-2-1-3-7-20)32(38)26-15-24-23-8-4-5-9-25(23)33-30(24)31(36(26)29)21-10-11-27-28(14-21)40-19-39-27/h1-11,14,22,26,31,33H,12-13,15-19H2/t22-,26-,31-/m1/s1
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n/an/a 249n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1425-8 (2003)


BindingDB Entry DOI: 10.7270/Q2GM86N6
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Bos taurus)
BDBM50126458
PNG
((6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-((R)-1-benzyl-...)
Show SMILES O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H30N4O4/c37-29-18-35(22-12-13-34(17-22)16-20-6-2-1-3-7-20)32(38)26-15-24-23-8-4-5-9-25(23)33-30(24)31(36(26)29)21-10-11-27-28(14-21)40-19-39-27/h1-11,14,22,26,31,33H,12-13,15-19H2/t22-,26-,31-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay


J Med Chem 55: 1274-86 (2012)


Article DOI: 10.1021/jm201422e
BindingDB Entry DOI: 10.7270/Q2WW7JPW
More data for this
Ligand-Target Pair
Phosphodiesterase 11A (PDE11A)


(Homo sapiens (Human))
BDBM50126458
PNG
((6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-((R)-1-benzyl-...)
Show SMILES O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H30N4O4/c37-29-18-35(22-12-13-34(17-22)16-20-6-2-1-3-7-20)32(38)26-15-24-23-8-4-5-9-25(23)33-30(24)31(36(26)29)21-10-11-27-28(14-21)40-19-39-27/h1-11,14,22,26,31,33H,12-13,15-19H2/t22-,26-,31-/m1/s1
KEGG

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression


Bioorg Med Chem Lett 13: 1425-8 (2003)


BindingDB Entry DOI: 10.7270/Q2GM86N6
More data for this
Ligand-Target Pair