< Back to small molecule database

US20240059691, Example 1028

E3L032221
Internal ID: BDB032221
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032221/BDB032221.sdf
Basic Properties
Compound ID
E3L032221
Internal ID
BDB032221
Molecular formula
C24H23F3N6O
Molecular weight
468.483000
Exact mass
468.188544
XLogP
4.6808
TPSA
90.8800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
PXSYVGNIQPEKEG-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(NCc3ccc(OCC4CCn5cc(C(F)(F)F)nc5C4)nc3)ccc12
Aliases
BDBM652448 (preferred) US20240059691, Example 1028 (source_name) BDBM652448 (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:BDBM652448 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652448 Open - 10.7270/Q2NG4VVD
PubChem CID163390188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(NCc3ccc(OCC4CCn5cc(C(F)(F)F)nc5C4)nc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032221/BDB032221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032221/BDB032221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032221/BDB032221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032221/BDB032221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032221/BDB032221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652448 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1