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BDBM214066

E3L008995
Internal ID: BDB008995
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008995/BDB008995.sdf
Basic Properties
Compound ID
E3L008995
Internal ID
BDB008995
Molecular formula
C27H31N3O
Molecular weight
413.565000
Exact mass
413.246713
XLogP
4.9387
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
NXKOUGYZNIACHY-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2cccc(-c3cccc(CNC4CCCC4)c3)c2)c2c1CCCC2
Aliases
BDBM214066 (preferred) 4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214066 (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:BDBM214066 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214066 Open - 10.7270/Q2BZ64XD
PubChem CID69042855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2cccc(-c3cccc(CNC4CCCC4)c3)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008995/BDB008995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008995/BDB008995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008995/BDB008995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008995/BDB008995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008995/BDB008995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214066 Ki 43 nM High DOI: 10.7270/Q2BZ64XD 1