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BDBM213908

E3L008847
Internal ID: BDB008847
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008847/BDB008847.sdf
Basic Properties
Compound ID
E3L008847
Internal ID
BDB008847
Molecular formula
C23H30N4O2
Molecular weight
394.519000
Exact mass
394.236876
XLogP
3.0540
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 280.00000000 nM
2 activity record(s) imported
InChIKey
BITLIGPQZSKYDK-UHFFFAOYSA-N
SMILES
O=C(CCN1CCCCC1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM213908 (preferred) N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3-piperidin-1-ylpropanamide (source_name) BDBM213908 (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:BDBM213908 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213908 Open - 10.7270/Q2BZ64XD
PubChem CID59755756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCCCC1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008847/BDB008847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008847/BDB008847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008847/BDB008847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008847/BDB008847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008847/BDB008847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213908 Ki 280 nM Moderate DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213908 Ki 286 nM Moderate DOI: 10.7270/Q2BZ64XD 1