< Back to small molecule database

BDBM535780

E3L023638
Internal ID: BDB023638
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023638/BDB023638.sdf
Basic Properties
Compound ID
E3L023638
Internal ID
BDB023638
Molecular formula
C31H32Cl2FN3O5
Molecular weight
616.517000
Exact mass
615.170305
XLogP
5.0781
TPSA
116.0100
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
IASXKSYUAIXXDE-NWFWUAPVSA-N
SMILES
CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1C[C@@H](O)C1)c1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1
Aliases
BDBM535780 (preferred) BDBM535780 (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:BDBM535780 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535780 Open - 10.7270/Q2XD14WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1C[C@@H](O)C1)c1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023638/BDB023638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023638/BDB023638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023638/BDB023638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023638/BDB023638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023638/BDB023638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535780 IC50 1.1 nM Very high DOI: 10.7270/Q2XD14WT 1