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BDBM33461

E3L001771
Internal ID: BDB001771
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001771/BDB001771.sdf
Basic Properties
Compound ID
E3L001771
Internal ID
BDB001771
Molecular formula
C12H15NO4S
Molecular weight
269.322000
Exact mass
269.072179
XLogP
0.4445
TPSA
89.4600
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
18 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CUWXNCKFXYYJLE-UHFFFAOYSA-N
SMILES
Cc1ccc(CNC(=O)C[S+]([O-])CC(=O)O)cc1
Aliases
BDBM33461 (preferred) 2-({2-[(4-Methylbenzyl)amino]-2-oxoethyl}sulfinyl)acetic acid (source_name) BDBM33461 (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:BDBM33461 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33461 Open - 10.7270/Q2PV6HQB
PubChem CID3809586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNC(=O)C[S+]([O-])CC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001771/BDB001771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001771/BDB001771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001771/BDB001771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001771/BDB001771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001771/BDB001771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33461 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1