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US20240059691, Example 1331

E3L032354
Internal ID: BDB032354
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032354/BDB032354.sdf
Basic Properties
Compound ID
E3L032354
Internal ID
BDB032354
Molecular formula
C24H25F3N8
Molecular weight
482.514000
Exact mass
482.215427
XLogP
4.7141
TPSA
97.7800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
MDQGIQALRKZEIZ-UHFFFAOYSA-N
SMILES
CCC1c2nnc(C(F)(F)F)n2CCN1c1cc(C)c(CNc2cccc3c(N)nccc23)cn1
Aliases
BDBM652583 (preferred) US20240059691, Example 1331 (source_name) BDBM652583 (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:BDBM652583 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652583 Open - 10.7270/Q2NG4VVD
PubChem CID171362753 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1c2nnc(C(F)(F)F)n2CCN1c1cc(C)c(CNc2cccc3c(N)nccc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032354/BDB032354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032354/BDB032354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032354/BDB032354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032354/BDB032354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032354/BDB032354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652583 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1