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US8680132, CB087-Isomer B

E3L005202
Internal ID: BDB005202
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005202/BDB005202.sdf
Basic Properties
Compound ID
E3L005202
Internal ID
BDB005202
Molecular formula
C30H28Cl2FN3O3
Molecular weight
568.476000
Exact mass
567.149175
XLogP
5.2390
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
WQZCMLRWVAQNJN-PUTKSNFBSA-N
SMILES
O=C(NC1CCC(O)CC1)[C@@H]1N[C@@H](c2ccccc2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM119746 (preferred) US8680132, CB087-Isomer B (source_name) BDBM119746 (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:BDBM119746 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119746 Open - 10.7270/Q27S7MD6
PubChem CID69498317 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]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005202/BDB005202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005202/BDB005202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005202/BDB005202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005202/BDB005202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005202/BDB005202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119746 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7MD6 1