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BDBM45405

E3L002536
Internal ID: BDB002536
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002536/BDB002536.sdf
Basic Properties
Compound ID
E3L002536
Internal ID
BDB002536
Molecular formula
C16H18ClNO5
Molecular weight
339.775000
Exact mass
339.087350
XLogP
2.9627
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SCRJBRSRHBQGTB-UHFFFAOYSA-N
SMILES
COc1cc(NC(=O)C2CC=CCC2C(=O)O)c(OC)cc1Cl
Aliases
BDBM45405 (preferred) 6-{[(4-Chloro-2,5-dimethoxyphenyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid (source_name) BDBM45405 (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:BDBM45405 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45405 Open - 10.7270/Q21G0JQS
PubChem CID3246787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)C2CC=CCC2C(=O)O)c(OC)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002536/BDB002536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002536/BDB002536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002536/BDB002536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002536/BDB002536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002536/BDB002536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45405 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1