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BDBM50618057

E3L063412
Internal ID: BDB063412
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063412/BDB063412.sdf
Basic Properties
Compound ID
E3L063412
Internal ID
BDB063412
Molecular formula
C23H24N8O3S
Molecular weight
492.565000
Exact mass
492.169208
XLogP
1.9440
TPSA
150.2000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 117.00000000 nM
1 activity record(s) imported
InChIKey
LAXLMJUUHGVERG-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCN(c2ccnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)n2)CC1
Aliases
BDBM50618057 (preferred) 2-[4-[[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618057 (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:BDBM50618057 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618057 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172465648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCN(c2ccnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063412/BDB063412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063412/BDB063412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063412/BDB063412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063412/BDB063412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063412/BDB063412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618057 IC50 117 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1