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BDBM213988

E3L008922
Internal ID: BDB008922
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008922/BDB008922.sdf
Basic Properties
Compound ID
E3L008922
Internal ID
BDB008922
Molecular formula
C21H28N4O2
Molecular weight
368.481000
Exact mass
368.221226
XLogP
1.9673
TPSA
86.8800
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
HWALXRZDVRXPMK-UHFFFAOYSA-N
SMILES
CC(C)NCCNC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM213988 (preferred) 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide (source_name) BDBM213988 (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:BDBM213988 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213988 Open - 10.7270/Q2BZ64XD
PubChem CID69044942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NCCNC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008922/BDB008922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008922/BDB008922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008922/BDB008922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008922/BDB008922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008922/BDB008922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213988 Ki 20 nM High DOI: 10.7270/Q2BZ64XD 1