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US8680132, CB061-Isomer B

E3L005198
Internal ID: BDB005198
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005198/BDB005198.sdf
Basic Properties
Compound ID
E3L005198
Internal ID
BDB005198
Molecular formula
C29H34Cl2FN3O3
Molecular weight
562.513000
Exact mass
561.196126
XLogP
5.3025
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 32.00000000 nM
3 activity record(s) imported
InChIKey
SJAWWEKCOBDMOT-NZVKTDFMSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12
Aliases
BDBM119742 (preferred) US8680132, CB061-Isomer B (source_name) BDBM119742 (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:BDBM119742 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119742 Open - 10.7270/Q27S7MD6
PubChem CID53476987 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](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005198/BDB005198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005198/BDB005198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005198/BDB005198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005198/BDB005198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005198/BDB005198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119742 IC50 32 nM High DOI: 10.7270/Q27S7MD6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119742 IC50 225 nM Moderate DOI: 10.7270/Q27S7MD6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119742 IC50 185 nM Moderate DOI: 10.7270/Q27S7MD6 1