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US20240059691, Example 9004

E3L032527
Internal ID: BDB032527
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032527/BDB032527.sdf
Basic Properties
Compound ID
E3L032527
Internal ID
BDB032527
Molecular formula
C20H18F3N9
Molecular weight
441.421000
Exact mass
441.163726
XLogP
2.8496
TPSA
110.6700
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
ZTRMXSLNTVCKKN-UHFFFAOYSA-N
SMILES
Nc1nccc2c(NCc3ccc(N4CCn5c(nnc5C(F)(F)F)C4)nn3)cccc12
Aliases
BDBM652763 (preferred) US20240059691, Example 9004 (source_name) BDBM652763 (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:BDBM652763 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652763 Open - 10.7270/Q2NG4VVD
PubChem CID163390468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c(NCc3ccc(N4CCn5c(nnc5C(F)(F)F)C4)nn3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032527/BDB032527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032527/BDB032527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032527/BDB032527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032527/BDB032527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032527/BDB032527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652763 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1