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US20240059691, Example 1335

E3L032358
Internal ID: BDB032358
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032358/BDB032358.sdf
Basic Properties
Compound ID
E3L032358
Internal ID
BDB032358
Molecular formula
C22H21F3N8O
Molecular weight
470.459000
Exact mass
470.179042
XLogP
2.9469
TPSA
118.0100
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
QMKBLLYFSWTJBU-UHFFFAOYSA-N
SMILES
Nc1nccc2c(NCc3cnc(N4CCn5c(nnc5C(F)(F)F)C4)c(CO)c3)cccc12
Aliases
BDBM652587 (preferred) US20240059691, Example 1335 (source_name) BDBM652587 (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:BDBM652587 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652587 Open - 10.7270/Q2NG4VVD
PubChem CID171362757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c(NCc3cnc(N4CCn5c(nnc5C(F)(F)F)C4)c(CO)c3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032358/BDB032358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032358/BDB032358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032358/BDB032358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032358/BDB032358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032358/BDB032358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652587 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1