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Isoindolinone scaffold, 40

E3L001383
Internal ID: BDB001383
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001383/BDB001383.sdf
Basic Properties
Compound ID
E3L001383
Internal ID
BDB001383
Molecular formula
C30H27NO5
Molecular weight
481.548000
Exact mass
481.188923
XLogP
5.4833
TPSA
68.2300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 17900.00000000 nM
1 activity record(s) imported
InChIKey
MGACPMHHENLBAT-UHFFFAOYSA-N
SMILES
COc1cc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc(OC)c1O
Aliases
BDBM31251 (preferred) Isoindolinone scaffold, 40 (source_name) BDBM31251 (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:BDBM31251 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31251 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc(OC)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001383/BDB001383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001383/BDB001383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001383/BDB001383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001383/BDB001383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001383/BDB001383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31251 IC50 17900 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1