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BDBM171829

E3L007476
Internal ID: BDB007476
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB007476/BDB007476.sdf
Basic Properties
Compound ID
E3L007476
Internal ID
BDB007476
Molecular formula
C21H17N5O2
Molecular weight
371.400000
Exact mass
371.138225
XLogP
2.5526
TPSA
92.6700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
LXJDQCAKLRQFTC-UHFFFAOYSA-N
SMILES
O=C(NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1)c1ccccc1
Aliases
BDBM171829 (preferred) N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]benzamide (source_name) BDBM171829 (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:BDBM171829 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM171829 Open - 10.7270/Q2H70DMQ
PubChem CID59186984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007476/BDB007476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007476/BDB007476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007476/BDB007476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007476/BDB007476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007476/BDB007476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM171829 IC50 1900 nM Low DOI: 10.7270/Q2H70DMQ 1