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US8680132, CB083-Isomer B

E3L005203
Internal ID: BDB005203
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005203/BDB005203.sdf
Basic Properties
Compound ID
E3L005203
Internal ID
BDB005203
Molecular formula
C31H32ClN3O3
Molecular weight
530.068000
Exact mass
529.213220
XLogP
4.5216
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
AYTRBAIVAGROLH-YUQYGQRHSA-N
SMILES
O=C(NC1CCC(O)CC1)[C@@H]1N[C@@H](c2ccccc2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1Cc1ccccc1
Aliases
BDBM119747 (preferred) US8680132, CB083-Isomer B (source_name) BDBM119747 (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:BDBM119747 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119747 Open - 10.7270/Q27S7MD6
PubChem CID69498318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCC(O)CC1)[C@@H]1N[C@@H](c2ccccc2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005203/BDB005203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005203/BDB005203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005203/BDB005203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005203/BDB005203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005203/BDB005203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119747 IC50 >5000 nM Low DOI: 10.7270/Q27S7MD6 1