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BDBM45518

E3L002649
Internal ID: BDB002649
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002649/BDB002649.sdf
Basic Properties
Compound ID
E3L002649
Internal ID
BDB002649
Molecular formula
C21H21Cl2N3O4
Molecular weight
450.322000
Exact mass
449.090912
XLogP
5.3152
TPSA
92.5500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MWXFTOXDRVAKHI-UHFFFAOYSA-N
SMILES
O=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
Aliases
BDBM45518 (preferred) 2-Chloro-N-[(4-chloro-3-nitro-phenylcarbamoyl)-methyl]-N-cyclohexyl-benzamide (source_name) BDBM45518 (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:BDBM45518 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45518 Open - 10.7270/Q21G0JQS
PubChem CID1117368 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002649/BDB002649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002649/BDB002649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002649/BDB002649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002649/BDB002649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002649/BDB002649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45518 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1