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BDBM171823

E3L007470
Internal ID: BDB007470
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB007470/BDB007470.sdf
Basic Properties
Compound ID
E3L007470
Internal ID
BDB007470
Molecular formula
C14H12N4O
Molecular weight
252.277000
Exact mass
252.101111
XLogP
1.9310
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 760.00000000 nM
1 activity record(s) imported
InChIKey
MFHPFKHGHQQNFQ-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1c[nH]n(-c2ccccn2)c1=O
Aliases
BDBM171823 (preferred) 4-(2-methyl-3-pyridinyl)-2-pyridin-2-yl-1H-pyrazol-3-one (source_name) BDBM171823 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM171823 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM171823 Open - 10.7270/Q2H70DMQ
PubChem CID59186952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1c[nH]n(-c2ccccn2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007470/BDB007470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007470/BDB007470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007470/BDB007470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007470/BDB007470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007470/BDB007470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM171823 IC50 760 nM Moderate DOI: 10.7270/Q2H70DMQ 1