< Back to small molecule database

BDBM45390

E3L002521
Internal ID: BDB002521
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002521/BDB002521.sdf
Basic Properties
Compound ID
E3L002521
Internal ID
BDB002521
Molecular formula
C27H28FNO5
Molecular weight
465.521000
Exact mass
465.195151
XLogP
5.0244
TPSA
78.1000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BFMYSDAILMGSRT-UHFFFAOYSA-N
SMILES
CC1=NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C(c2ccc(C)o2)C1C(=O)OCC1CCCO1
Aliases
BDBM45390 (preferred) 7-(4-fluorophenyl)-5-keto-2-methyl-4-(5-methyl-2-furyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid tetrahydrofurfuryl ester (source_name) BDBM45390 (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:BDBM45390 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45390 Open - 10.7270/Q21G0JQS
PubChem CID91896656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C(c2ccc(C)o2)C1C(=O)OCC1CCCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002521/BDB002521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002521/BDB002521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002521/BDB002521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002521/BDB002521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002521/BDB002521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45390 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1