< Back to small molecule database

US8680132, CB084-Isomer B

E3L005204
Internal ID: BDB005204
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005204/BDB005204.sdf
Basic Properties
Compound ID
E3L005204
Internal ID
BDB005204
Molecular formula
C30H38ClN3O3
Molecular weight
524.105000
Exact mass
523.260170
XLogP
4.5851
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
LRJBXXRILYOKRP-CPMFLMQVSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](Cc2ccccc2)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM119748 (preferred) US8680132, CB084-Isomer B (source_name) BDBM119748 (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:BDBM119748 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119748 Open - 10.7270/Q27S7MD6
PubChem CID68060954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](Cc2ccccc2)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005204/BDB005204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005204/BDB005204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005204/BDB005204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005204/BDB005204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005204/BDB005204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119748 IC50 >5000 nM Low DOI: 10.7270/Q27S7MD6 1