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BDBM45748

E3L002878
Internal ID: BDB002878
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002878/BDB002878.sdf
Basic Properties
Compound ID
E3L002878
Internal ID
BDB002878
Molecular formula
C16H26O5
Molecular weight
298.379000
Exact mass
298.178024
XLogP
1.7126
TPSA
68.1500
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
21 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WFBQEQDZCXOJBE-NWANDNLSSA-N
SMILES
COC(C[C@H](O)C[C@@H](O)[C@H](C)OCc1ccccc1)OC
Aliases
BDBM45748 (preferred) (+)-(3R,5R,6S)-6-Benzyloxy-1,1-dimethoxy-heptane-3,5-diol (source_name) BDBM45748 (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:BDBM45748 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45748 Open - 10.7270/Q21G0JQS
PubChem CID16745976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(C[C@H](O)C[C@@H](O)[C@H](C)OCc1ccccc1)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002878/BDB002878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002878/BDB002878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002878/BDB002878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002878/BDB002878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002878/BDB002878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45748 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1