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BDBM171821

E3L007468
Internal ID: BDB007468
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB007468/BDB007468.sdf
Basic Properties
Compound ID
E3L007468
Internal ID
BDB007468
Molecular formula
C13H10N4O
Molecular weight
238.250000
Exact mass
238.085461
XLogP
1.6226
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 430.00000000 nM
1 activity record(s) imported
InChIKey
ZAHLNBNEUSTJDY-UHFFFAOYSA-N
SMILES
O=c1c(-c2cccnc2)c[nH]n1-c1ccccn1
Aliases
BDBM171821 (preferred) 2-Pyridin-2-yl-4-pyridin-3-yl-1,2-dihydro-3H-pyrazol-3-one (source_name) BDBM171821 (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:BDBM171821 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM171821 Open - 10.7270/Q2H70DMQ
PubChem CID59186947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(-c2cccnc2)c[nH]n1-c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007468/BDB007468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007468/BDB007468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007468/BDB007468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007468/BDB007468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007468/BDB007468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM171821 IC50 430 nM Moderate DOI: 10.7270/Q2H70DMQ 1