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BDBM32977

E3L001695
Internal ID: BDB001695
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001695/BDB001695.sdf
Basic Properties
Compound ID
E3L001695
Internal ID
BDB001695
Molecular formula
C25H31N2O2+
Molecular weight
391.535000
Exact mass
391.238005
XLogP
5.2640
TPSA
27.2700
HBA / HBD
2 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PZLSVBQHOMDHFI-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2c(C)n(-c3ccc(OCC)cc3)c3[n+]2CCCCC3)cc1
Aliases
BDBM32977 (preferred) 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium (source_name) BDBM32977 (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:BDBM32977 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32977 Open - 10.7270/Q21G0JQS
PubChem CID1387498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2c(C)n(-c3ccc(OCC)cc3)c3[n+]2CCCCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001695/BDB001695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001695/BDB001695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001695/BDB001695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001695/BDB001695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001695/BDB001695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32977 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1