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US20240059691, Example 1270

E3L032308
Internal ID: BDB032308
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032308/BDB032308.sdf
Basic Properties
Compound ID
E3L032308
Internal ID
BDB032308
Molecular formula
C23H22ClN7O
Molecular weight
447.930000
Exact mass
447.157436
XLogP
3.3266
TPSA
105.1200
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
GVDJCUMMMLEGOV-UHFFFAOYSA-N
SMILES
Nc1ncc(Cl)c2cc(NCc3ccc(N4CC5(CC(O)c6nccn65)C4)nc3)ccc12
Aliases
BDBM652536 (preferred) US20240059691, Example 1270 (source_name) BDBM652536 (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:BDBM652536 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652536 Open - 10.7270/Q2NG4VVD
PubChem CID171362719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(Cl)c2cc(NCc3ccc(N4CC5(CC(O)c6nccn65)C4)nc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032308/BDB032308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032308/BDB032308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032308/BDB032308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032308/BDB032308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032308/BDB032308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652536 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1