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BDBM171825

E3L007472
Internal ID: BDB007472
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB007472/BDB007472.sdf
Basic Properties
Compound ID
E3L007472
Internal ID
BDB007472
Molecular formula
C14H13N5O
Molecular weight
267.292000
Exact mass
267.112010
XLogP
1.0813
TPSA
89.5900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
ICCGIBTWBHPFQU-UHFFFAOYSA-N
SMILES
NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
Aliases
BDBM171825 (preferred) 2-[4-(aminomethyl)-2-pyridinyl]-4-pyridin-3-yl-1H-pyrazol-3-one (source_name) BDBM171825 (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:BDBM171825 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM171825 Open - 10.7270/Q2H70DMQ
PubChem CID59186942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007472/BDB007472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007472/BDB007472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007472/BDB007472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007472/BDB007472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007472/BDB007472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM171825 IC50 2300 nM Low DOI: 10.7270/Q2H70DMQ 1