< Back to small molecule database

BDBM213920

E3L008859
Internal ID: BDB008859
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008859/BDB008859.sdf
Basic Properties
Compound ID
E3L008859
Internal ID
BDB008859
Molecular formula
C26H27ClN4O2
Molecular weight
462.981000
Exact mass
462.182254
XLogP
3.8553
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
GVWJZKMEBATZSU-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(c2ccccc2Cl)CC1
Aliases
BDBM213920 (preferred) 4-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213920 (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:BDBM213920 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213920 Open - 10.7270/Q2BZ64XD
PubChem CID59830104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(c2ccccc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008859/BDB008859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008859/BDB008859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008859/BDB008859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008859/BDB008859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008859/BDB008859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213920 Ki 10 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records