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BDBM50626785

E3L063784
Internal ID: BDB063784
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063784/BDB063784.sdf
Basic Properties
Compound ID
E3L063784
Internal ID
BDB063784
Molecular formula
C24H20BrN5O4
Molecular weight
522.359000
Exact mass
521.069866
XLogP
3.2825
TPSA
125.5300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 0.02300000 nM
2 activity record(s) imported
InChIKey
LVFSRLVHTBFDKJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)o5)CC4)cc3)nc12
Aliases
BDBM50626785 (preferred) 2-[4-[4-(5-bromofuran-2-carbonyl)piperazine-1-carbonyl]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50626785 (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:BDBM50626785 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626785 Open - 10.1016/j.ejmech.2023.115300; 10.7270/Q2QC086X PMID: 36989813; 38838546
PubChem CID164900107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)o5)CC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063784/BDB063784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063784/BDB063784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063784/BDB063784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063784/BDB063784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063784/BDB063784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626785 IC50 23 nM High DOI: 10.7270/Q2QC086X
PMID: 38838546 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626785 IC50 0.023 nM Very high DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1