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BDBM27493

E3L001000
Internal ID: BDB001000
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001000/BDB001000.sdf
Basic Properties
Compound ID
E3L001000
Internal ID
BDB001000
Molecular formula
C19H21N5O
Molecular weight
335.411000
Exact mass
335.174610
XLogP
3.0382
TPSA
66.8100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 4.40000000 nM
1 activity record(s) imported
InChIKey
YKJJROIKVYSPDH-UHFFFAOYSA-N
SMILES
Cc1nc[nH]c1C1CCN(c2nc3cccc4c3n2CCC4=O)CC1
Aliases
BDBM27493 (preferred) 4,5-Dihydro-2-[4-(4-methyl-1H-imidazol-5-yl)-1-piperidinyl]-6H-imidazo[4,5,1-ij]quinolin-6-one (source_name) BDBM27493 (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:BDBM27493 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27493 Open - 10.1124/mol.108.048751 PMID: 18809672
PubChem CID15285131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc[nH]c1C1CCN(c2nc3cccc4c3n2CCC4=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001000/BDB001000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001000/BDB001000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001000/BDB001000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001000/BDB001000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001000/BDB001000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27493 IC50 4.4 nM Very high DOI: 10.1124/mol.108.048751
PMID: 18809672 		1