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BDBM221746

E3L010194
Internal ID: BDB010194
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010194/BDB010194.sdf
Basic Properties
Compound ID
E3L010194
Internal ID
BDB010194
Molecular formula
C33H33ClF4N6O3
Molecular weight
673.111000
Exact mass
672.223879
XLogP
7.5634
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
47 / 7
Activity summary
IC50 unknown 7.79500000 nM
1 activity record(s) imported
InChIKey
SPKIUJRFUOHMDQ-RSZNVJGZSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N3[C@@H]4CC[C@H]3C[C@H](Oc3ccc(Cl)c(F)c3)C4)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221746 (preferred) BDBM221746 (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:BDBM221746 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221746 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(N3[C@@H]4CC[C@H]3C[C@H](Oc3ccc(Cl)c(F)c3)C4)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010194/BDB010194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010194/BDB010194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010194/BDB010194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010194/BDB010194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010194/BDB010194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221746 IC50 7.795 nM Very high DOI: 10.7270/Q2RF5X1F 1