< Back to small molecule database

BDBM628623

E3L031425
Internal ID: BDB031425
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031425/BDB031425.sdf
Basic Properties
Compound ID
E3L031425
Internal ID
BDB031425
Molecular formula
C28H27Cl2FN2O5S
Molecular weight
593.504000
Exact mass
592.100177
XLogP
5.2058
TPSA
96.8000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
CVLIAIPAXMVMDL-MUUNZHRXSA-N
SMILES
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(S(C)(=O)=O)CC1)c1ccc(Cl)cc1
Aliases
BDBM628623 (preferred) BDBM628623 (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:BDBM628623 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628623 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(S(C)(=O)=O)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031425/BDB031425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031425/BDB031425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031425/BDB031425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031425/BDB031425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031425/BDB031425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628623 IC50 10 nM Very high DOI: 10.7270/Q2FJ2MZX 1