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BDBM171830

E3L007477
Internal ID: BDB007477
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB007477/BDB007477.sdf
Basic Properties
Compound ID
E3L007477
Internal ID
BDB007477
Molecular formula
C20H18ClN7O2
Molecular weight
423.864000
Exact mass
423.121050
XLogP
2.1790
TPSA
110.4900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
DMTRRNGKQDUYPV-UHFFFAOYSA-N
SMILES
O=C(CCn1cc(Cl)cn1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
Aliases
BDBM171830 (preferred) 3-(4-chloropyrazol-1-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide (source_name) BDBM171830 (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:BDBM171830 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM171830 Open - 10.7270/Q2H70DMQ
PubChem CID59186972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCn1cc(Cl)cn1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007477/BDB007477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007477/BDB007477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007477/BDB007477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007477/BDB007477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007477/BDB007477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM171830 IC50 1900 nM Low DOI: 10.7270/Q2H70DMQ 1