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US20240059691, Example 2199

E3L032390
Internal ID: BDB032390
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032390/BDB032390.sdf
Basic Properties
Compound ID
E3L032390
Internal ID
BDB032390
Molecular formula
C24H27FN4O
Molecular weight
406.505000
Exact mass
406.216890
XLogP
4.1774
TPSA
63.4100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
CYDSMQBZTXOTJO-RAWUHTOPSA-N
SMILES
CN1C[C@H]2CC1C[C@@H]2OCc1ccc(CNc2ccc3c(N)nccc3c2)c(F)c1
Aliases
BDBM652619 (preferred) US20240059691, Example 2199 (source_name) BDBM652619 (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:BDBM652619 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652619 Open - 10.7270/Q2NG4VVD
PubChem CID169100197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C[C@H]2CC1C[C@@H]2OCc1ccc(CNc2ccc3c(N)nccc3c2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032390/BDB032390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032390/BDB032390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032390/BDB032390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032390/BDB032390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032390/BDB032390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652619 IC50 55 nM High DOI: 10.7270/Q2NG4VVD 1