< Back to small molecule database

BDBM320280

E3L014199
Internal ID: BDB014199
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014199/BDB014199.sdf
Basic Properties
Compound ID
E3L014199
Internal ID
BDB014199
Molecular formula
C27H25N7O3
Molecular weight
495.543000
Exact mass
495.201888
XLogP
2.7562
TPSA
120.1000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
YPDHTOHHEBJAQC-UHFFFAOYSA-N
SMILES
COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(c2cc3nc[nH]c3cn2)CC1
Aliases
BDBM320280 (preferred) 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM320280 (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:BDBM320280 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320280 Open - 10.7270/Q26T0PRW
PubChem CID122632818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(c2cc3nc[nH]c3cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014199/BDB014199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014199/BDB014199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014199/BDB014199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014199/BDB014199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014199/BDB014199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM320280 IC50 13 nM High DOI: 10.7270/Q26T0PRW 1