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Isoindolinone scaffold, 35

E3L001378
Internal ID: BDB001378
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001378/BDB001378.sdf
Basic Properties
Compound ID
E3L001378
Internal ID
BDB001378
Molecular formula
C30H26N2O5
Molecular weight
494.547000
Exact mass
494.184172
XLogP
4.4015
TPSA
99.1000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 96000.00000000 nM
1 activity record(s) imported
InChIKey
MOFQWYMXFRXPKT-UHFFFAOYSA-N
SMILES
O=C(NCCOC1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(O)cc1O
Aliases
BDBM31246 (preferred) Isoindolinone scaffold, 35 (source_name) BDBM31246 (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:BDBM31246 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31246 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCOC1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(O)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001378/BDB001378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001378/BDB001378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001378/BDB001378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001378/BDB001378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001378/BDB001378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31246 IC50 96000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1