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BDBM50639720

E3L064837
Internal ID: BDB064837
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064837/BDB064837.sdf
Basic Properties
Compound ID
E3L064837
Internal ID
BDB064837
Molecular formula
C25H24N6O3
Molecular weight
456.506000
Exact mass
456.190989
XLogP
2.2655
TPSA
117.3200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
QIQXEAXOPCBNCA-UHFFFAOYSA-N
SMILES
Cn1cccc1C(=O)N1CCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
Aliases
BDBM50639720 (preferred) 2-[4-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50639720 (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:BDBM50639720 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639720 Open - 10.7270/Q21N85RF PMID: 38678823
PubChem CID177376738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cccc1C(=O)N1CCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064837/BDB064837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064837/BDB064837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064837/BDB064837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064837/BDB064837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064837/BDB064837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639720 IC50 46 nM High DOI: 10.7270/Q21N85RF
PMID: 38678823 		1