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BDBM45597

E3L002727
Internal ID: BDB002727
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002727/BDB002727.sdf
Basic Properties
Compound ID
E3L002727
Internal ID
BDB002727
Molecular formula
C16H18N4O3
Molecular weight
314.345000
Exact mass
314.137890
XLogP
1.9930
TPSA
81.2700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OYTZRLUOXFFKPF-UHFFFAOYSA-N
SMILES
Cc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-]
Aliases
BDBM45597 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (source_name) BDBM45597 (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:BDBM45597 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45597 Open - 10.7270/Q21G0JQS
PubChem CID2162320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002727/BDB002727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002727/BDB002727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002727/BDB002727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002727/BDB002727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002727/BDB002727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45597 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1