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BDBM40389

E3L002056
Internal ID: BDB002056
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002056/BDB002056.sdf
Basic Properties
Compound ID
E3L002056
Internal ID
BDB002056
Molecular formula
C16H21NO3
Molecular weight
275.348000
Exact mass
275.152144
XLogP
2.2363
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZVGKSRYCAMAYDG-UHFFFAOYSA-N
SMILES
O=C(O)C1CCCCC1C(=O)NCCc1ccccc1
Aliases
BDBM40389 (preferred) 2-{[(2-Phenylethyl)amino]carbonyl}cyclohexanecarboxylic acid (source_name) BDBM40389 (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:BDBM40389 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40389 Open - 10.7270/Q2BC3WZZ
PubChem CID2841922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1CCCCC1C(=O)NCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002056/BDB002056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002056/BDB002056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002056/BDB002056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002056/BDB002056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002056/BDB002056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40389 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1