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US11236047, Example 515

E3L023660
Internal ID: BDB023660
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023660/BDB023660.sdf
Basic Properties
Compound ID
E3L023660
Internal ID
BDB023660
Molecular formula
C31H31ClF2N2O6
Molecular weight
601.046000
Exact mass
600.183871
XLogP
5.5005
TPSA
109.1900
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
XSHRXYPCIVWDNP-FIRIVFDPSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C)nc1C(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCOCC1
Aliases
BDBM535805 (preferred) US11236047, Example 515 (source_name) BDBM535805 (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:BDBM535805 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535805 Open - 10.7270/Q2XD14WT
PubChem CID135282501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C)nc1C(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023660/BDB023660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023660/BDB023660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023660/BDB023660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023660/BDB023660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023660/BDB023660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535805 IC50 1.4 nM Very high DOI: 10.7270/Q2XD14WT 1