< Back to small molecule database

BDBM214032

E3L008965
Internal ID: BDB008965
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008965/BDB008965.sdf
Basic Properties
Compound ID
E3L008965
Internal ID
BDB008965
Molecular formula
C16H18N4O2
Molecular weight
298.346000
Exact mass
298.142976
XLogP
0.9941
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 840.00000000 nM
1 activity record(s) imported
InChIKey
UVTKJGAUPBLHOQ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cn1
Aliases
BDBM214032 (preferred) N-methyl-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxamide (source_name) BDBM214032 (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:BDBM214032 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214032 Open - 10.7270/Q2BZ64XD
PubChem CID69047891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008965/BDB008965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008965/BDB008965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008965/BDB008965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008965/BDB008965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008965/BDB008965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214032 Ki 840 nM Moderate DOI: 10.7270/Q2BZ64XD 1