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BDBM27688

E3L001104
Internal ID: BDB001104
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001104/BDB001104.sdf
Basic Properties
Compound ID
E3L001104
Internal ID
BDB001104
Molecular formula
C12H15N3O
Molecular weight
217.272000
Exact mass
217.121512
XLogP
1.8611
TPSA
50.9400
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BRGVVESKICPCPN-UHFFFAOYSA-N
SMILES
Cc1nn(C)c2nc3c(c(O)c12)CCCC3
Aliases
BDBM27688 (preferred) 1,3-dimethyl-1H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-4-one (source_name) BDBM27688 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM27688 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27688 Open - 10.1016/j.bmcl.2008.07.091 PMID: 18713665
PubChem CID135875691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c2nc3c(c(O)c12)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001104/BDB001104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001104/BDB001104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001104/BDB001104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001104/BDB001104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001104/BDB001104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27688 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2008.07.091
PMID: 18713665 		1