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BDBM221472

E3L010125
Internal ID: BDB010125
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010125/BDB010125.sdf
Basic Properties
Compound ID
E3L010125
Internal ID
BDB010125
Molecular formula
C30H30ClFN8O3
Molecular weight
605.074000
Exact mass
604.211343
XLogP
5.1888
TPSA
126.9900
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 0.84750000 nM
1 activity record(s) imported
InChIKey
WNTSSWMQMGJUBQ-HXOBKFHXSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(Cl)c(F)c3)c12)C1CCC1
Aliases
BDBM221472 (preferred) 3-[7-[(4-chloro-3-fluorophenyl)methyl]-6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221472 (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:BDBM221472 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221472 Open - 10.7270/Q2RF5X1F
PubChem CID136632471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(Cl)c(F)c3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010125/BDB010125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010125/BDB010125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010125/BDB010125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010125/BDB010125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010125/BDB010125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221472 IC50 0.8475 nM Very high DOI: 10.7270/Q2RF5X1F 1