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US20240059691, Example 1297

E3L032329
Internal ID: BDB032329
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032329/BDB032329.sdf
Basic Properties
Compound ID
E3L032329
Internal ID
BDB032329
Molecular formula
C22H21F3N8
Molecular weight
454.460000
Exact mass
454.184127
XLogP
4.0156
TPSA
97.7800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
GLWZFGZVOWCXPQ-ZDUSSCGKSA-N
SMILES
C[C@H]1CN(c2ccc(CNc3cccc4c(N)nccc34)cn2)Cc2nnc(C(F)(F)F)n21
Aliases
BDBM652558 (preferred) US20240059691, Example 1297 (source_name) BDBM652558 (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:BDBM652558 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652558 Open - 10.7270/Q2NG4VVD
PubChem CID171362737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(c2ccc(CNc3cccc4c(N)nccc34)cn2)Cc2nnc(C(F)(F)F)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032329/BDB032329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032329/BDB032329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032329/BDB032329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032329/BDB032329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032329/BDB032329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652558 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1