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Isoindolinone scaffold, 28

E3L001372
Internal ID: BDB001372
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001372/BDB001372.sdf
Basic Properties
Compound ID
E3L001372
Internal ID
BDB001372
Molecular formula
C27H29N3O2
Molecular weight
427.548000
Exact mass
427.225977
XLogP
3.4655
TPSA
44.8100
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 315000.00000000 nM
1 activity record(s) imported
InChIKey
XKJRGWIKSJTTGT-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCCN2CCNCC2)(c2ccccc2)N1Cc1ccccc1
Aliases
BDBM31240 (preferred) Isoindolinone scaffold, 28 (source_name) BDBM31240 (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:BDBM31240 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31240 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCCN2CCNCC2)(c2ccccc2)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001372/BDB001372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001372/BDB001372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001372/BDB001372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001372/BDB001372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001372/BDB001372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31240 IC50 315000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1