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US9079913, MI-743B

E3L007431
Internal ID: BDB007431
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007431/BDB007431.sdf
Basic Properties
Compound ID
E3L007431
Internal ID
BDB007431
Molecular formula
C35H39Cl2FN4O4
Molecular weight
669.625000
Exact mass
668.233239
XLogP
5.2947
TPSA
90.0300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
46 / 7
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UEKYYLCINSYWHM-XMUPGDTHSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)N2CCN(C(=O)C3CC3)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)N(C(=O)C1CC1)c1cc(Cl)c(F)cc12
Aliases
BDBM170360 (preferred) US9079913, MI-743B (source_name) BDBM170360 (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:BDBM170360 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170360 Open - 10.7270/Q2DF6Q0S
PubChem CID58254334 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)N2CCN(C(=O)C3CC3)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)N(C(=O)C1CC1)c1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007431/BDB007431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007431/BDB007431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007431/BDB007431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007431/BDB007431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007431/BDB007431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170360 IC50 >100000 nM Low DOI: 10.7270/Q2DF6Q0S 1