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US11312723, Example 4

E3L025344
Internal ID: BDB025344
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025344/BDB025344.sdf
Basic Properties
Compound ID
E3L025344
Internal ID
BDB025344
Molecular formula
C25H29N5O3
Molecular weight
447.539000
Exact mass
447.227040
XLogP
3.8110
TPSA
106.2400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
OPSJJYMMFBCQID-UHFFFAOYSA-N
SMILES
CCc1cc2c([nH]1)CCCC2C(=O)n1nc2c(c1N)CN(C(=O)OCc1ccccc1)CC2
Aliases
BDBM551846 (preferred) US11312723, Example 4 (source_name) BDBM551846 (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:BDBM551846 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551846 Open - 10.7270/Q2XK8JRC
PubChem CID155163323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c([nH]1)CCCC2C(=O)n1nc2c(c1N)CN(C(=O)OCc1ccccc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025344/BDB025344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025344/BDB025344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025344/BDB025344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025344/BDB025344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025344/BDB025344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551846 IC50 300 nM Moderate DOI: 10.7270/Q2XK8JRC 1