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BDBM214225

E3L009151
Internal ID: BDB009151
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009151/BDB009151.sdf
Basic Properties
Compound ID
E3L009151
Internal ID
BDB009151
Molecular formula
C18H20N2O3
Molecular weight
312.369000
Exact mass
312.147392
XLogP
2.6931
TPSA
83.0500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 431.00000000 nM
1 activity record(s) imported
InChIKey
TZYYONJLTZXIHZ-UHFFFAOYSA-N
SMILES
CC(Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(C(=O)O)c1
Aliases
BDBM214225 (preferred) 3-(1-Methyl-2-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)ethyl)benzoic acid (source_name) BDBM214225 (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:BDBM214225 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214225 Open - 10.7270/Q2BZ64XD
PubChem CID69309486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009151/BDB009151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009151/BDB009151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009151/BDB009151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009151/BDB009151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009151/BDB009151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214225 Ki 431 nM Moderate DOI: 10.7270/Q2BZ64XD 1