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BDBM45457

E3L002588
Internal ID: BDB002588
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002588/BDB002588.sdf
Basic Properties
Compound ID
E3L002588
Internal ID
BDB002588
Molecular formula
C23H25NO3
Molecular weight
363.457000
Exact mass
363.183444
XLogP
4.0141
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WZPQMHUPXQPZOY-UHFFFAOYSA-N
SMILES
CC12CCC(C(=O)NC(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C
Aliases
BDBM45457 (preferred) N-(diphenylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (source_name) BDBM45457 (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:BDBM45457 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45457 Open - 10.7270/Q21G0JQS
PubChem CID2972701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC12CCC(C(=O)NC(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002588/BDB002588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002588/BDB002588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002588/BDB002588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002588/BDB002588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002588/BDB002588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45457 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1