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2-(4-Bromobenzyl)succinic acid

E3L002556
Internal ID: BDB002556
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002556/BDB002556.sdf
Basic Properties
Compound ID
E3L002556
Internal ID
BDB002556
Molecular formula
C11H11BrO4
Molecular weight
287.109000
Exact mass
285.984071
XLogP
2.1671
TPSA
74.6000
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
16 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YEFKUOATBCIQGW-UHFFFAOYSA-N
SMILES
O=C(O)CC(Cc1ccc(Br)cc1)C(=O)O
Aliases
BDBM45425 (preferred) 2-(4-Bromobenzyl)succinic acid (source_name) BDBM45425 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45425 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45425 Open - 10.7270/Q21G0JQS
PubChem CID3091372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(Cc1ccc(Br)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002556/BDB002556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002556/BDB002556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002556/BDB002556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002556/BDB002556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002556/BDB002556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45425 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1