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Isoindolinone scaffold, 67

E3L001403
Internal ID: BDB001403
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001403/BDB001403.sdf
Basic Properties
Compound ID
E3L001403
Internal ID
BDB001403
Molecular formula
C29H30N2O5
Molecular weight
486.568000
Exact mass
486.215472
XLogP
3.1469
TPSA
99.1000
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 103000.00000000 nM
1 activity record(s) imported
InChIKey
WXRBVJFGGFIGTQ-QEGCZXFXSA-N
SMILES
C=C(C)C(=O)OCCN1C(=O)c2ccccc2C1(N[C@@H](CO)[C@@H](O)c1ccccc1)c1ccccc1
Aliases
BDBM31271 (preferred) Isoindolinone scaffold, 67 (source_name) BDBM31271 (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:BDBM31271 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31271 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID44176168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)C(=O)OCCN1C(=O)c2ccccc2C1(N[C@@H](CO)[C@@H](O)c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001403/BDB001403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001403/BDB001403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001403/BDB001403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001403/BDB001403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001403/BDB001403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31271 IC50 103000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1