< Back to small molecule database

BDBM628631

E3L031432
Internal ID: BDB031432
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031432/BDB031432.sdf
Basic Properties
Compound ID
E3L031432
Internal ID
BDB031432
Molecular formula
C28H25ClFN3O4
Molecular weight
521.976000
Exact mass
521.151762
XLogP
4.3718
TPSA
106.6800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
UPOZLXHTJIKZIJ-MUUNZHRXSA-N
SMILES
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1
Aliases
BDBM628631 (preferred) BDBM628631 (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:BDBM628631 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628631 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(C#N)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031432/BDB031432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031432/BDB031432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031432/BDB031432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031432/BDB031432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031432/BDB031432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628631 IC50 120 nM Moderate DOI: 10.7270/Q2FJ2MZX 1