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US20240059691, Example 1305

E3L032337
Internal ID: BDB032337
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032337/BDB032337.sdf
Basic Properties
Compound ID
E3L032337
Internal ID
BDB032337
Molecular formula
C23H23F3N8
Molecular weight
468.487000
Exact mass
468.199777
XLogP
4.3240
TPSA
97.7800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
VQSLCEFIEDDAEK-AWEZNQCLSA-N
SMILES
Cc1cc(N2CCn3c(nnc3C(F)(F)F)[C@@H]2C)ncc1CNc1cccc2c(N)nccc12
Aliases
BDBM652566 (preferred) US20240059691, Example 1305 (source_name) BDBM652566 (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:BDBM652566 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652566 Open - 10.7270/Q2NG4VVD; 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID169100196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CCn3c(nnc3C(F)(F)F)[C@@H]2C)ncc1CNc1cccc2c(N)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032337/BDB032337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032337/BDB032337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032337/BDB032337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032337/BDB032337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032337/BDB032337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652566 IC50 55 nM High DOI: 10.7270/Q2NG4VVD 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652566 IC50 10 nM Very high DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1