< Back to small molecule database

BDBM771493

E3L041053
Internal ID: BDB041053
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB041053/BDB041053.sdf
Basic Properties
Compound ID
E3L041053
Internal ID
BDB041053
Molecular formula
C30H27Cl2N5O5
Molecular weight
608.482000
Exact mass
607.138924
XLogP
5.8878
TPSA
107.8100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
KVAIMTUGKJNIDH-PMERELPUSA-N
SMILES
COc1nc(OC)c(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM771493 (preferred) BDBM771493 (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:BDBM771493 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771493 Open - 10.7270/Q2H136SJ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(OC)c(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041053/BDB041053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041053/BDB041053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041053/BDB041053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041053/BDB041053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041053/BDB041053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM771493 Ki 2.4 nM Very high DOI: 10.7270/Q2H136SJ 1