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BDBM50618052

E3L063407
Internal ID: BDB063407
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063407/BDB063407.sdf
Basic Properties
Compound ID
E3L063407
Internal ID
BDB063407
Molecular formula
C30H27N9O3
Molecular weight
561.606000
Exact mass
561.223686
XLogP
3.4101
TPSA
162.2300
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 194.00000000 nM
1 activity record(s) imported
InChIKey
NKXXNFCDLROXMP-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(NC(=O)c3ccc(Nc4nccc(N5CCN(C(=O)c6ccccc6)CC5)n4)cc3)nc12
Aliases
BDBM50618052 (preferred) 2-[[4-[[4-(4-benzoylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoyl]amino]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618052 (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:BDBM50618052 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618052 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172466433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(NC(=O)c3ccc(Nc4nccc(N5CCN(C(=O)c6ccccc6)CC5)n4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063407/BDB063407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063407/BDB063407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063407/BDB063407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063407/BDB063407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063407/BDB063407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618052 IC50 194 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1