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BDBM171827

E3L007474
Internal ID: BDB007474
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB007474/BDB007474.sdf
Basic Properties
Compound ID
E3L007474
Internal ID
BDB007474
Molecular formula
C22H19N5O2
Molecular weight
385.427000
Exact mass
385.153875
XLogP
2.4815
TPSA
92.6700
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
YSIOFIYWFXTLFW-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
Aliases
BDBM171827 (preferred) N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]-2-phenylacetamide (source_name) BDBM171827 (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:BDBM171827 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM171827 Open - 10.7270/Q2H70DMQ
PubChem CID59186986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007474/BDB007474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007474/BDB007474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007474/BDB007474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007474/BDB007474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007474/BDB007474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM171827 IC50 700 nM Moderate DOI: 10.7270/Q2H70DMQ 1