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BDBM50513211

E3L058581
Internal ID: BDB058581
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058581/BDB058581.sdf
Basic Properties
Compound ID
E3L058581
Internal ID
BDB058581
Molecular formula
C34H37Cl2F2N5O2S
Molecular weight
688.672000
Exact mass
687.201308
XLogP
6.6669
TPSA
68.2500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
CVLAFGRKHWIHOQ-ZAUHVZEBSA-N
SMILES
CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21
Aliases
BDBM50513211 (preferred) BDBM50513211 (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:BDBM50513211 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513211 Open - 10.1016/j.ejmech.2019.05.018 PMID: 31100649
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058581/BDB058581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058581/BDB058581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058581/BDB058581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058581/BDB058581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058581/BDB058581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513211 IC50 1.2 nM Very high DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1