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BDBM50635633

E3L064526
Internal ID: BDB064526
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064526/BDB064526.sdf
Basic Properties
Compound ID
E3L064526
Internal ID
BDB064526
Molecular formula
C21H24ClN7O
Molecular weight
425.924000
Exact mass
425.173086
XLogP
2.7946
TPSA
93.1700
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 81.00000000 nM
1 activity record(s) imported
InChIKey
WQBHPDOLPZWZOH-UHFFFAOYSA-N
SMILES
CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccc(Cl)cn4)nc3N)cc2)CC1
Aliases
BDBM50635633 (preferred) [5-Amino-3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone (source_name) BDBM50635633 (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:BDBM50635633 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635633 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID177374237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccc(Cl)cn4)nc3N)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064526/BDB064526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064526/BDB064526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064526/BDB064526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064526/BDB064526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064526/BDB064526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635633 IC50 81 nM High DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1