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BDBM171822

E3L007469
Internal ID: BDB007469
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB007469/BDB007469.sdf
Basic Properties
Compound ID
E3L007469
Internal ID
BDB007469
Molecular formula
C14H12N4O2
Molecular weight
268.276000
Exact mass
268.096026
XLogP
1.1149
TPSA
83.8000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 860.00000000 nM
1 activity record(s) imported
InChIKey
LADVMLZJFNXBAO-UHFFFAOYSA-N
SMILES
O=c1c(-c2cccnc2)c[nH]n1-c1ccc(CO)cn1
Aliases
BDBM171822 (preferred) 2-[5-(hydroxymethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one (source_name) BDBM171822 (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:BDBM171822 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM171822 Open - 10.7270/Q2H70DMQ
PubChem CID59186965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(-c2cccnc2)c[nH]n1-c1ccc(CO)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007469/BDB007469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007469/BDB007469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007469/BDB007469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007469/BDB007469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007469/BDB007469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM171822 IC50 860 nM Moderate DOI: 10.7270/Q2H70DMQ 1