< Back to small molecule database

BDBM171824

E3L007471
Internal ID: BDB007471
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB007471/BDB007471.sdf
Basic Properties
Compound ID
E3L007471
Internal ID
BDB007471
Molecular formula
C15H11N5O
Molecular weight
277.287000
Exact mass
277.096360
XLogP
1.8027
TPSA
87.3600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
YXBXEIIRBJVTBQ-UHFFFAOYSA-N
SMILES
Cc1ccnc(-n2[nH]cc(-c3ccc(C#N)nc3)c2=O)c1
Aliases
BDBM171824 (preferred) 5-[2-(4-methyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]pyridine-2-carbonitrile (source_name) BDBM171824 (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:BDBM171824 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM171824 Open - 10.7270/Q2H70DMQ
PubChem CID11947808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(-n2[nH]cc(-c3ccc(C#N)nc3)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007471/BDB007471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007471/BDB007471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007471/BDB007471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007471/BDB007471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007471/BDB007471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM171824 IC50 180 nM Moderate DOI: 10.7270/Q2H70DMQ 1