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BDBM50635641

E3L064534
Internal ID: BDB064534
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064534/BDB064534.sdf
Basic Properties
Compound ID
E3L064534
Internal ID
BDB064534
Molecular formula
C25H27N7O3S
Molecular weight
505.604000
Exact mass
505.189609
XLogP
2.6242
TPSA
127.3100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
SQFKBDBHPWVXBL-UHFFFAOYSA-N
SMILES
CC(C)S(=O)(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
Aliases
BDBM50635641 (preferred) (5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)naphthalen-1-yl]methanone (source_name) BDBM50635641 (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:BDBM50635641 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635641 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID177374245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064534/BDB064534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064534/BDB064534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064534/BDB064534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064534/BDB064534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064534/BDB064534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635641 IC50 95 nM High DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1