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Isoindolinone scaffold, 22

E3L001368
Internal ID: BDB001368
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001368/BDB001368.sdf
Basic Properties
Compound ID
E3L001368
Internal ID
BDB001368
Molecular formula
C29H29N3O2
Molecular weight
451.570000
Exact mass
451.225977
XLogP
5.8262
TPSA
58.2200
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 78000.00000000 nM
1 activity record(s) imported
InChIKey
GEHKGKWUUHCQHS-UHFFFAOYSA-N
SMILES
CCCCc1ncc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)[nH]1
Aliases
BDBM31236 (preferred) Isoindolinone scaffold, 22 (source_name) BDBM31236 (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:BDBM31236 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31236 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1ncc(COC2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001368/BDB001368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001368/BDB001368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001368/BDB001368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001368/BDB001368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001368/BDB001368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31236 IC50 78000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1