< Back to small molecule database

US20240059691, Example 1309

E3L032340
Internal ID: BDB032340
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032340/BDB032340.sdf
Basic Properties
Compound ID
E3L032340
Internal ID
BDB032340
Molecular formula
C23H23F3N8
Molecular weight
468.487000
Exact mass
468.199777
XLogP
4.0170
TPSA
97.7800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
KHKMNGWOVOQDJO-UHFFFAOYSA-N
SMILES
CCc1cc(N2CCn3c(nnc3C(F)(F)F)C2)ncc1CNc1cccc2c(N)nccc12
Aliases
BDBM652569 (preferred) US20240059691, Example 1309 (source_name) BDBM652569 (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:BDBM652569 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652569 Open - 10.7270/Q2NG4VVD
PubChem CID171362744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(N2CCn3c(nnc3C(F)(F)F)C2)ncc1CNc1cccc2c(N)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032340/BDB032340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032340/BDB032340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032340/BDB032340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032340/BDB032340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032340/BDB032340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652569 IC50 55 nM High DOI: 10.7270/Q2NG4VVD 1