< Back to small molecule database

BDBM214083

E3L009012
Internal ID: BDB009012
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009012/BDB009012.sdf
Basic Properties
Compound ID
E3L009012
Internal ID
BDB009012
Molecular formula
C25H25N3O2
Molecular weight
399.494000
Exact mass
399.194677
XLogP
3.9098
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
Ki unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
ZBGGADGWZKIMAN-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)C1(c2ccccc2)CC1
Aliases
BDBM214083 (preferred) N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1-phenylcyclopropane-1-carboxamide (source_name) BDBM214083 (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:BDBM214083 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214083 Open - 10.7270/Q2BZ64XD
PubChem CID69090619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)C1(c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009012/BDB009012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009012/BDB009012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009012/BDB009012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009012/BDB009012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009012/BDB009012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214083 Ki 57 nM High DOI: 10.7270/Q2BZ64XD 1