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BDBM214140

E3L009067
Internal ID: BDB009067
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009067/BDB009067.sdf
Basic Properties
Compound ID
E3L009067
Internal ID
BDB009067
Molecular formula
C22H24N4O2
Molecular weight
376.460000
Exact mass
376.189926
XLogP
3.4367
TPSA
90.6400
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 93.00000000 nM
1 activity record(s) imported
InChIKey
NLLHOQKYRFPUBL-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c(C)[nH]1
Aliases
BDBM214140 (preferred) 2,5-Dimethyl-N-{3-[(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)methyl]phenyl}-1H-pyrrole-3-carboxamide (source_name) BDBM214140 (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:BDBM214140 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214140 Open - 10.7270/Q2BZ64XD
PubChem CID69090608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c(C)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009067/BDB009067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009067/BDB009067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009067/BDB009067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009067/BDB009067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009067/BDB009067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214140 Ki 93 nM High DOI: 10.7270/Q2BZ64XD 1