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Isoindolinone scaffold, 36

E3L001379
Internal ID: BDB001379
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001379/BDB001379.sdf
Basic Properties
Compound ID
E3L001379
Internal ID
BDB001379
Molecular formula
C29H26N2O2
Molecular weight
434.539000
Exact mass
434.199428
XLogP
5.6724
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 116000.00000000 nM
1 activity record(s) imported
InChIKey
RCTBIDALXDWYTR-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCCNc2ccccc2)(c2ccccc2)N1Cc1ccccc1
Aliases
BDBM31247 (preferred) Isoindolinone scaffold, 36 (source_name) BDBM31247 (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:BDBM31247 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31247 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCCNc2ccccc2)(c2ccccc2)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001379/BDB001379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001379/BDB001379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001379/BDB001379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001379/BDB001379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001379/BDB001379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31247 IC50 116000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1