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BDBM50634764

E3L064513
Internal ID: BDB064513
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064513/BDB064513.sdf
Basic Properties
Compound ID
E3L064513
Internal ID
BDB064513
Molecular formula
C35H41BrN4O4S2
Molecular weight
725.775000
Exact mass
724.175260
XLogP
6.5390
TPSA
92.5800
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 1410.00000000 nM
1 activity record(s) imported
InChIKey
PMSOMDOBOLJAHP-UCPICDLBSA-N
SMILES
Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1
Aliases
BDBM50634764 (preferred) (5S,6R,9S,13S)-6-[3-[5-bromo-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]propyl]-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecane (source_name) BDBM50634764 (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:BDBM50634764 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634764 Open - 10.7270/Q2XD168K PMID: 38554475
PubChem CID177373664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064513/BDB064513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064513/BDB064513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064513/BDB064513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064513/BDB064513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064513/BDB064513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50634764 IC50 1410 nM Low DOI: 10.7270/Q2XD168K
PMID: 38554475 		1