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BDBM50618058

E3L063413
Internal ID: BDB063413
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063413/BDB063413.sdf
Basic Properties
Compound ID
E3L063413
Internal ID
BDB063413
Molecular formula
C28H33N9O
Molecular weight
511.634000
Exact mass
511.280807
XLogP
3.0786
TPSA
119.3000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 105.00000000 nM
1 activity record(s) imported
InChIKey
YMIMXEXRUAEOTG-UHFFFAOYSA-N
SMILES
CN1CCN(C2CCN(c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)CC2)CC1
Aliases
BDBM50618058 (preferred) 2-[4-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618058 (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:BDBM50618058 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618058 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172463074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C2CCN(c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063413/BDB063413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063413/BDB063413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063413/BDB063413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063413/BDB063413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063413/BDB063413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618058 IC50 105 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1