< Back to small molecule database

BDBM214146

E3L009073
Internal ID: BDB009073
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009073/BDB009073.sdf
Basic Properties
Compound ID
E3L009073
Internal ID
BDB009073
Molecular formula
C21H22N4O3
Molecular weight
378.432000
Exact mass
378.169191
XLogP
3.0966
TPSA
100.8800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 395.00000000 nM
1 activity record(s) imported
InChIKey
JWJFLQOWJMJSRO-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214146 (preferred) 3,5-dimethyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,2-oxazole-4-carboxamide (source_name) BDBM214146 (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:BDBM214146 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214146 Open - 10.7270/Q2BZ64XD
PubChem CID69044846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009073/BDB009073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009073/BDB009073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009073/BDB009073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009073/BDB009073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009073/BDB009073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214146 Ki 395 nM Moderate DOI: 10.7270/Q2BZ64XD 1