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BDBM45329

E3L002460
Internal ID: BDB002460
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002460/BDB002460.sdf
Basic Properties
Compound ID
E3L002460
Internal ID
BDB002460
Molecular formula
C24H25N5O4
Molecular weight
447.495000
Exact mass
447.190654
XLogP
2.2025
TPSA
104.7100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SDGOPSQAYWFNJR-UHFFFAOYSA-N
SMILES
COc1ccc(C=Nn2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
Aliases
BDBM45329 (preferred) BDBM45329 (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:BDBM45329 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45329 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C=Nn2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002460/BDB002460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002460/BDB002460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002460/BDB002460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002460/BDB002460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002460/BDB002460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45329 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1