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BDBM213977

E3L008915
Internal ID: BDB008915
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008915/BDB008915.sdf
Basic Properties
Compound ID
E3L008915
Internal ID
BDB008915
Molecular formula
C19H17FN4O
Molecular weight
336.370000
Exact mass
336.138639
XLogP
2.8356
TPSA
71.5300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
RZKQFAPJAWVAQL-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(F)c(-c3ncccn3)c2)c2c1CCCC2
Aliases
BDBM213977 (preferred) 4-[(4-fluoro-3-pyrimidin-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213977 (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:BDBM213977 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213977 Open - 10.7270/Q2BZ64XD
PubChem CID25005726 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(F)c(-c3ncccn3)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008915/BDB008915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008915/BDB008915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008915/BDB008915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008915/BDB008915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008915/BDB008915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213977 Ki 6 nM Very high DOI: 10.7270/Q2BZ64XD 1