< Back to small molecule database

US20240059691, Example 4452

E3L032506
Internal ID: BDB032506
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032506/BDB032506.sdf
Basic Properties
Compound ID
E3L032506
Internal ID
BDB032506
Molecular formula
C24H25N5O
Molecular weight
399.498000
Exact mass
399.205910
XLogP
3.8351
TPSA
78.8500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
GANUYKJXFODNNH-UHFFFAOYSA-N
SMILES
Nc1nccc2c(CCc3ccnc(OCC4CCn5ccnc5C4)c3)cccc12
Aliases
BDBM652737 (preferred) US20240059691, Example 4452 (source_name) BDBM652737 (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:BDBM652737 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652737 Open - 10.7270/Q2NG4VVD
PubChem CID171362843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c(CCc3ccnc(OCC4CCn5ccnc5C4)c3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032506/BDB032506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032506/BDB032506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032506/BDB032506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032506/BDB032506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032506/BDB032506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652737 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1