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BDBM50604885

E3L062645
Internal ID: BDB062645
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062645/BDB062645.sdf
Basic Properties
Compound ID
E3L062645
Internal ID
BDB062645
Molecular formula
C27H25FN4O
Molecular weight
440.522000
Exact mass
440.201240
XLogP
4.7253
TPSA
41.3700
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Ki > 400000.00000000 nM
1 activity record(s) imported
InChIKey
BPENEDJSHAUQGD-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccccc2)CC1
Aliases
BDBM50604885 (preferred) 1-[4-[2-Benzyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one (source_name) BDBM50604885 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604885 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604885 Open - 10.7270/Q2NP28GR PMID: 35385805
PubChem CID168276586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062645/BDB062645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062645/BDB062645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062645/BDB062645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062645/BDB062645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062645/BDB062645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50604885 Ki >400000 nM Low DOI: 10.7270/Q2NP28GR
PMID: 35385805 		1