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BDBM50635639

E3L064532
Internal ID: BDB064532
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064532/BDB064532.sdf
Basic Properties
Compound ID
E3L064532
Internal ID
BDB064532
Molecular formula
C28H31N7O
Molecular weight
481.604000
Exact mass
481.259009
XLogP
4.2187
TPSA
93.1700
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
XIMSDLRTENJSRZ-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3CCCCC3)CC2)c2ccccc12
Aliases
BDBM50635639 (preferred) (5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(4-cyclohexylpiperazin-1-yl)naphthalen-1-yl]methanone (source_name) BDBM50635639 (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:BDBM50635639 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635639 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID177374243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3CCCCC3)CC2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064532/BDB064532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064532/BDB064532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064532/BDB064532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064532/BDB064532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064532/BDB064532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635639 IC50 56 nM High DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1