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BDBM45647

E3L002777
Internal ID: BDB002777
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002777/BDB002777.sdf
Basic Properties
Compound ID
E3L002777
Internal ID
BDB002777
Molecular formula
C21H26ClN3O
Molecular weight
371.912000
Exact mass
371.176440
XLogP
3.9827
TPSA
45.2300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NDVNRMFVHPDGAY-UHFFFAOYSA-N
SMILES
O=C(NCCCN1CCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
Aliases
BDBM45647 (preferred) 9-chloro-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydroacridine-3-carboxamide (source_name) BDBM45647 (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:BDBM45647 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45647 Open - 10.7270/Q21G0JQS
PubChem CID6619646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCCN1CCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002777/BDB002777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002777/BDB002777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002777/BDB002777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002777/BDB002777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002777/BDB002777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45647 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1