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BDBM214248

E3L009172
Internal ID: BDB009172
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009172/BDB009172.sdf
Basic Properties
Compound ID
E3L009172
Internal ID
BDB009172
Molecular formula
C22H22N4O2
Molecular weight
374.444000
Exact mass
374.174276
XLogP
2.5645
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
QGBLGIHDTDBPDP-UHFFFAOYSA-N
SMILES
O=C(NCc1cccnc1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214248 (preferred) 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide (source_name) BDBM214248 (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:BDBM214248 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214248 Open - 10.7270/Q2BZ64XD
PubChem CID69046748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccnc1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009172/BDB009172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009172/BDB009172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009172/BDB009172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009172/BDB009172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009172/BDB009172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214248 Ki 58 nM High DOI: 10.7270/Q2BZ64XD 1