< Back to small molecule database

Isoindolinone scaffold, 60

E3L001397
Internal ID: BDB001397
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001397/BDB001397.sdf
Basic Properties
Compound ID
E3L001397
Internal ID
BDB001397
Molecular formula
C29H30N2O6
Molecular weight
502.567000
Exact mass
502.210387
XLogP
5.9047
TPSA
91.1400
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 70200.00000000 nM
1 activity record(s) imported
InChIKey
KCHCPTJMORMXJX-UHFFFAOYSA-N
SMILES
CCCN1C(=O)c2ccccc2C1(OCc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(C(C)(C)C)cc1
Aliases
BDBM31265 (preferred) Isoindolinone scaffold, 60 (source_name) BDBM31265 (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:BDBM31265 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31265 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1C(=O)c2ccccc2C1(OCc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001397/BDB001397.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001397/BDB001397.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001397/BDB001397.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001397/BDB001397.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001397/BDB001397.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31265 IC50 70200 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1