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BDBM214364

E3L009285
Internal ID: BDB009285
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009285/BDB009285.sdf
Basic Properties
Compound ID
E3L009285
Internal ID
BDB009285
Molecular formula
C28H29N5O3
Molecular weight
483.572000
Exact mass
483.227040
XLogP
3.3598
TPSA
103.8500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
Ki unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
LAXVCZVKLHXDST-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
Aliases
BDBM214364 (preferred) 4-[[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214364 (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:BDBM214364 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214364 Open - 10.7270/Q2BZ64XD
PubChem CID69090743 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)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009285/BDB009285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009285/BDB009285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009285/BDB009285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009285/BDB009285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009285/BDB009285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214364 Ki 6 nM Very high DOI: 10.7270/Q2BZ64XD 1