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US20240059691, Example 2254

E3L032410
Internal ID: BDB032410
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032410/BDB032410.sdf
Basic Properties
Compound ID
E3L032410
Internal ID
BDB032410
Molecular formula
C25H29FN4O2
Molecular weight
436.531000
Exact mass
436.227454
XLogP
3.9464
TPSA
72.6400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
KITXJRBAWLMDQM-YOFSQIOKSA-N
SMILES
CN1[C@@H]2COC[C@H]1CC(OCc1ccc(CNc3cccc4c(N)nccc34)c(F)c1)C2
Aliases
BDBM652639 (preferred) US20240059691, Example 2254 (source_name) BDBM652639 (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:BDBM652639 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652639 Open - 10.7270/Q2NG4VVD
PubChem CID171362787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1[C@@H]2COC[C@H]1CC(OCc1ccc(CNc3cccc4c(N)nccc34)c(F)c1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032410/BDB032410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032410/BDB032410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032410/BDB032410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032410/BDB032410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032410/BDB032410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652639 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1