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BDBM45575

E3L002705
Internal ID: BDB002705
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002705/BDB002705.sdf
Basic Properties
Compound ID
E3L002705
Internal ID
BDB002705
Molecular formula
C17H27NO4
Molecular weight
309.406000
Exact mass
309.194008
XLogP
2.1956
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GDYZQHMAUYZCAF-UHFFFAOYSA-N
SMILES
CC1CC(NC(=O)C2C3CCC(O3)C2C(=O)O)CC(C)(C)C1
Aliases
BDBM45575 (preferred) 2-[(3,3,5-Trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid (source_name) BDBM45575 (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:BDBM45575 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45575 Open - 10.7270/Q21G0JQS
PubChem CID4083369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(NC(=O)C2C3CCC(O3)C2C(=O)O)CC(C)(C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002705/BDB002705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002705/BDB002705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002705/BDB002705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002705/BDB002705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002705/BDB002705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45575 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1