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BDBM50398799 CHEMBL2180070

SMILES: C[C@@H](N1CC(C1)c1ncccn1)c1nc2n(ncc2c(=O)[nH]1)C1CCCC1

InChI Key: InChIKey=HJXAXXUTIBEZHT-GFCCVEGCSA-N

Data: 3 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 3 hits for monomerid = 50398799   
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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50398799
PNG
(CHEMBL2180070)
Show SMILES C[C@@H](N1CC(C1)c1ncccn1)c1nc2n(ncc2c(=O)[nH]1)C1CCCC1
Show InChI InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
MMDB
PC cid
PC sid
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Article
PubMed
n/an/a 5.35E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (human))
BDBM50398799
PNG
(CHEMBL2180070)
Show SMILES C[C@@H](N1CC(C1)c1ncccn1)c1nc2n(ncc2c(=O)[nH]1)C1CCCC1
Show InChI InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 1C (PDE1C)


(Homo sapiens (Human))
BDBM50398799
PNG
(CHEMBL2180070)
Show SMILES C[C@@H](N1CC(C1)c1ncccn1)c1nc2n(ncc2c(=O)[nH]1)C1CCCC1
Show InChI InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE1C


J Med Chem 55: 9055-68 (2012)


Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK
More data for this
Ligand-Target Pair