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BDBM45547

E3L002677
Internal ID: BDB002677
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002677/BDB002677.sdf
Basic Properties
Compound ID
E3L002677
Internal ID
BDB002677
Molecular formula
C23H22N4O
Molecular weight
370.456000
Exact mass
370.179361
XLogP
5.6855
TPSA
66.1800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LCLBEJWMNSCKSL-UHFFFAOYSA-N
SMILES
CC(=NNC(=O)c1cccc(N=NC(C)c2ccccc2)c1)c1ccccc1
Aliases
BDBM45547 (preferred) BDBM45547 (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:BDBM45547 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45547 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=NNC(=O)c1cccc(N=NC(C)c2ccccc2)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002677/BDB002677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002677/BDB002677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002677/BDB002677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002677/BDB002677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002677/BDB002677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45547 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1