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BDBM45719

E3L002849
Internal ID: BDB002849
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002849/BDB002849.sdf
Basic Properties
Compound ID
E3L002849
Internal ID
BDB002849
Molecular formula
C18H17Cl2N3O2
Molecular weight
378.259000
Exact mass
377.069782
XLogP
3.4580
TPSA
70.5600
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PZIBGEPFMJMDQO-UHFFFAOYSA-N
SMILES
CC(Cc1ccccc1)=NNC(=O)CNC(=O)c1ccc(Cl)cc1Cl
Aliases
BDBM45719 (preferred) BDBM45719 (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:BDBM45719 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45719 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cc1ccccc1)=NNC(=O)CNC(=O)c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002849/BDB002849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002849/BDB002849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002849/BDB002849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002849/BDB002849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002849/BDB002849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45719 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1