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Isoindolinone scaffold, 32

E3L001375
Internal ID: BDB001375
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001375/BDB001375.sdf
Basic Properties
Compound ID
E3L001375
Internal ID
BDB001375
Molecular formula
C29H25NO4
Molecular weight
451.522000
Exact mass
451.178358
XLogP
5.3449
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 221000.00000000 nM
1 activity record(s) imported
InChIKey
ZRHMXIYIKZKCKW-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCCOc2ccccc2O)(c2ccccc2)N1Cc1ccccc1
Aliases
BDBM31243 (preferred) Isoindolinone scaffold, 32 (source_name) BDBM31243 (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:BDBM31243 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31243 Open - 10.1021/jm0601194 PMID: 17034127
PubChem CID16090394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCCOc2ccccc2O)(c2ccccc2)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001375/BDB001375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001375/BDB001375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001375/BDB001375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001375/BDB001375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001375/BDB001375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31243 IC50 221000 nM Low DOI: 10.1021/jm0601194
PMID: 17034127 		1