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BDBM50177445

E3L047581
Internal ID: BDB047581
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047581/BDB047581.sdf
Basic Properties
Compound ID
E3L047581
Internal ID
BDB047581
Molecular formula
C25H21N3O2
Molecular weight
395.462000
Exact mass
395.163377
XLogP
3.7124
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
UGWDTCXOFKDISL-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCc2ccccc2C1
Aliases
BDBM50177445 (preferred) 4-((3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)methyl)phthalazin-1(2H)-one (source_name) BDBM50177445 (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:BDBM50177445 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177445 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44407537 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)c3ccccc23)c1)N1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047581/BDB047581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047581/BDB047581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047581/BDB047581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047581/BDB047581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047581/BDB047581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177445 IC50 8 nM Very high DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1