< Back to small molecule database

US20240059691, Example 2194

E3L032385
Internal ID: BDB032385
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032385/BDB032385.sdf
Basic Properties
Compound ID
E3L032385
Internal ID
BDB032385
Molecular formula
C23H26F2N4O
Molecular weight
412.484000
Exact mass
412.207468
XLogP
4.2851
TPSA
63.4100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
BFXHXEUYAPQSKF-UHFFFAOYSA-N
SMILES
CN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)cc2)C(F)(F)C1
Aliases
BDBM652614 (preferred) US20240059691, Example 2194 (source_name) BDBM652614 (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:BDBM652614 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652614 Open - 10.7270/Q2NG4VVD
PubChem CID163390187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)cc2)C(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032385/BDB032385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032385/BDB032385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032385/BDB032385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032385/BDB032385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032385/BDB032385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652614 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1