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US20240059691, Example 2210

E3L032401
Internal ID: BDB032401
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032401/BDB032401.sdf
Basic Properties
Compound ID
E3L032401
Internal ID
BDB032401
Molecular formula
C22H26N4O3S
Molecular weight
426.542000
Exact mass
426.172562
XLogP
3.2286
TPSA
97.5500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
LEWOAOIBZOMNAA-UHFFFAOYSA-N
SMILES
CN1CCC(OCc2ccc(S(=O)(=O)Nc3ccc4c(N)nccc4c3)cc2)CC1
Aliases
BDBM652630 (preferred) US20240059691, Example 2210 (source_name) BDBM652630 (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:BDBM652630 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652630 Open - 10.7270/Q2NG4VVD
PubChem CID163390195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(OCc2ccc(S(=O)(=O)Nc3ccc4c(N)nccc4c3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032401/BDB032401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032401/BDB032401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032401/BDB032401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032401/BDB032401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032401/BDB032401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652630 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1