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US20240059691, Example 2211

E3L032402
Internal ID: BDB032402
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032402/BDB032402.sdf
Basic Properties
Compound ID
E3L032402
Internal ID
BDB032402
Molecular formula
C23H23FN6O
Molecular weight
418.476000
Exact mass
418.191738
XLogP
3.1606
TPSA
97.8600
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
WMVZLWYOHAUGMC-UHFFFAOYSA-N
SMILES
Cn1ccnc1CC(=O)NCc1ccc(CNc2cccc3c(N)nccc23)c(F)c1
Aliases
BDBM652631 (preferred) US20240059691, Example 2211 (source_name) BDBM652631 (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:BDBM652631 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652631 Open - 10.7270/Q2NG4VVD
PubChem CID171362781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccnc1CC(=O)NCc1ccc(CNc2cccc3c(N)nccc23)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032402/BDB032402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032402/BDB032402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032402/BDB032402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032402/BDB032402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032402/BDB032402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652631 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1