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BDBM50151010

E3L046831
Internal ID: BDB046831
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046831/BDB046831.sdf
Basic Properties
Compound ID
E3L046831
Internal ID
BDB046831
Molecular formula
C22H22N4O
Molecular weight
358.445000
Exact mass
358.179361
XLogP
3.3953
TPSA
64.7800
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 74.00000000 nM
1 activity record(s) imported
InChIKey
KVSWJONATOQUSH-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CCc3c([nH]c4ccccc34)C2)nc2ccccc12
Aliases
BDBM50151010 (preferred) 2-[3-(1,3,4,9-Tetrahydro-beta-carbolin-2-yl)-propyl]-3H-quinazolin-4-one (source_name) BDBM50151010 (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:BDBM50151010 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151010 Open - 10.1021/jm0499256 PMID: 15293985
PubChem CID135519366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CCc3c([nH]c4ccccc34)C2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046831/BDB046831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046831/BDB046831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046831/BDB046831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046831/BDB046831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046831/BDB046831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50151010 IC50 74 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1