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US20240059691, Example 2209

E3L032400
Internal ID: BDB032400
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032400/BDB032400.sdf
Basic Properties
Compound ID
E3L032400
Internal ID
BDB032400
Molecular formula
C23H25FN4O2
Molecular weight
408.477000
Exact mass
408.196154
XLogP
3.7056
TPSA
80.4800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
NTFAJFSJGVPGAC-UHFFFAOYSA-N
SMILES
CN1CC(OCc2ccc(CNc3cccc4c(N)nccc34)c(F)c2)CCC1=O
Aliases
BDBM652629 (preferred) US20240059691, Example 2209 (source_name) BDBM652629 (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:BDBM652629 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652629 Open - 10.7270/Q2NG4VVD
PubChem CID171362780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(OCc2ccc(CNc3cccc4c(N)nccc34)c(F)c2)CCC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032400/BDB032400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032400/BDB032400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032400/BDB032400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032400/BDB032400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032400/BDB032400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652629 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1