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BDBM214162

E3L009088
Internal ID: BDB009088
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009088/BDB009088.sdf
Basic Properties
Compound ID
E3L009088
Internal ID
BDB009088
Molecular formula
C23H23N3O3
Molecular weight
389.455000
Exact mass
389.173942
XLogP
3.5058
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
SSCFDCOLZUVSGQ-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c(O)c1
Aliases
BDBM214162 (preferred) 2-hydroxy-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide (source_name) BDBM214162 (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:BDBM214162 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214162 Open - 10.7270/Q2BZ64XD
PubChem CID69045370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009088/BDB009088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009088/BDB009088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009088/BDB009088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009088/BDB009088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009088/BDB009088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214162 Ki 41 nM High DOI: 10.7270/Q2BZ64XD 1