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BDBM50638266

E3L064721
Internal ID: BDB064721
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064721/BDB064721.sdf
Basic Properties
Compound ID
E3L064721
Internal ID
BDB064721
Molecular formula
C18H18BrN3O5S
Molecular weight
468.329000
Exact mass
467.015054
XLogP
3.2185
TPSA
124.3700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
ADRLWUFSRZSWAB-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)Oc1c(Br)cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1OC
Aliases
BDBM50638266 (preferred) [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] propane-1-sulfonate (source_name) BDBM50638266 (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:BDBM50638266 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638266 Open - 10.7270/Q2TM7GRK PMID: 38776379
PubChem CID175450834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)Oc1c(Br)cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064721/BDB064721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064721/BDB064721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064721/BDB064721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064721/BDB064721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064721/BDB064721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50638266 IC50 51 nM High DOI: 10.7270/Q2TM7GRK
PMID: 38776379 		1