< Back to small molecule database

BDBM214065

E3L008994
Internal ID: BDB008994
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008994/BDB008994.sdf
Basic Properties
Compound ID
E3L008994
Internal ID
BDB008994
Molecular formula
C25H29N3O
Molecular weight
387.527000
Exact mass
387.231063
XLogP
4.4045
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
CKYXXCUUXLEPFD-UHFFFAOYSA-N
SMILES
CC(C)NCc1cccc(-c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1
Aliases
BDBM214065 (preferred) 4-[[3-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214065 (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:BDBM214065 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214065 Open - 10.7270/Q2BZ64XD
PubChem CID69043350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NCc1cccc(-c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008994/BDB008994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008994/BDB008994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008994/BDB008994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008994/BDB008994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008994/BDB008994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214065 Ki 14 nM High DOI: 10.7270/Q2BZ64XD 1