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BDBM45334

E3L002465
Internal ID: BDB002465
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002465/BDB002465.sdf
Basic Properties
Compound ID
E3L002465
Internal ID
BDB002465
Molecular formula
C20H16FNO4
Molecular weight
353.349000
Exact mass
353.106336
XLogP
2.8597
TPSA
70.7500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PFKSXQGOWYXOQW-UHFFFAOYSA-N
SMILES
O=C1c2oc3ccccc3c(=O)c2C(c2cccc(F)c2)N1CCCO
Aliases
BDBM45334 (preferred) 1-(3-Fluorophenyl)-2-(3-hydroxypropyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (source_name) BDBM45334 (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:BDBM45334 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45334 Open - 10.7270/Q21G0JQS
PubChem CID665442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2oc3ccccc3c(=O)c2C(c2cccc(F)c2)N1CCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002465/BDB002465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002465/BDB002465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002465/BDB002465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002465/BDB002465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002465/BDB002465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45334 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1