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BDBM224054

E3L010490
Internal ID: BDB010490
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010490/BDB010490.sdf
Basic Properties
Compound ID
E3L010490
Internal ID
BDB010490
Molecular formula
C31H41F3N6O2S
Molecular weight
618.770000
Exact mass
618.296380
XLogP
6.5009
TPSA
91.1600
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
OFFKZFVJJYQFJW-JAZDBUFGSA-N
SMILES
C[C@@H](Nc1nc([S+]([O-])CC(F)(F)F)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM224054 (preferred) BDBM224054 (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:BDBM224054 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224054 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([S+]([O-])CC(F)(F)F)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010490/BDB010490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010490/BDB010490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010490/BDB010490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010490/BDB010490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010490/BDB010490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224054 IC50 321 nM Moderate DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224054 IC50 17 nM High DOI: 10.7270/Q2RF5X1F 1