< Back to small molecule database

US20240059691, Example 2205

E3L032396
Internal ID: BDB032396
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032396/BDB032396.sdf
Basic Properties
Compound ID
E3L032396
Internal ID
BDB032396
Molecular formula
C25H29FN4O2
Molecular weight
436.531000
Exact mass
436.227454
XLogP
3.9480
TPSA
72.6400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
PUXBKFXYQQCQAS-UHFFFAOYSA-N
SMILES
CN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC12COC2
Aliases
BDBM652625 (preferred) US20240059691, Example 2205 (source_name) BDBM652625 (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:BDBM652625 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652625 Open - 10.7270/Q2NG4VVD
PubChem CID171362777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC12COC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032396/BDB032396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032396/BDB032396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032396/BDB032396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032396/BDB032396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032396/BDB032396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652625 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1