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BDBM45331

E3L002462
Internal ID: BDB002462
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002462/BDB002462.sdf
Basic Properties
Compound ID
E3L002462
Internal ID
BDB002462
Molecular formula
C16H22N2O4
Molecular weight
306.362000
Exact mass
306.157957
XLogP
2.5984
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MOBYMHLXDFGHEO-SBNLOKMTSA-N
SMILES
CCC(C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC
Aliases
BDBM45331 (preferred) methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoate (source_name) BDBM45331 (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:BDBM45331 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45331 Open - 10.7270/Q21G0JQS
PubChem CID664498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002462/BDB002462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002462/BDB002462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002462/BDB002462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002462/BDB002462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002462/BDB002462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45331 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1