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BDBM214001

E3L008934
Internal ID: BDB008934
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008934/BDB008934.sdf
Basic Properties
Compound ID
E3L008934
Internal ID
BDB008934
Molecular formula
C22H28N4O2
Molecular weight
380.492000
Exact mass
380.221226
XLogP
2.1114
TPSA
86.8800
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
JUSARCZLQRAOLR-UHFFFAOYSA-N
SMILES
O=C(NCC1CCCCN1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214001 (preferred) 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide (source_name) BDBM214001 (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:BDBM214001 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214001 Open - 10.7270/Q2BZ64XD
PubChem CID69043868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC1CCCCN1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008934/BDB008934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008934/BDB008934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008934/BDB008934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008934/BDB008934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008934/BDB008934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214001 Ki 42 nM High DOI: 10.7270/Q2BZ64XD 1