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2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid

E3L002504
Internal ID: BDB002504
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002504/BDB002504.sdf
Basic Properties
Compound ID
E3L002504
Internal ID
BDB002504
Molecular formula
C17H27NO3
Molecular weight
293.407000
Exact mass
293.199094
XLogP
2.8183
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PEOFRASVOPVXDK-UHFFFAOYSA-N
SMILES
CC(C)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O
Aliases
BDBM45373 (preferred) 2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid (source_name) BDBM45373 (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:BDBM45373 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45373 Open - 10.7270/Q21G0JQS
PubChem CID3241135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002504/BDB002504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002504/BDB002504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002504/BDB002504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002504/BDB002504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002504/BDB002504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45373 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1