< Back to small molecule database

BDBM135921

E3L005953
Internal ID: BDB005953
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005953/BDB005953.sdf
Basic Properties
Compound ID
E3L005953
Internal ID
BDB005953
Molecular formula
C28H37ClN2O4
Molecular weight
501.067000
Exact mass
500.244185
XLogP
4.8452
TPSA
62.2400
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 6429.00000000 nM
1 activity record(s) imported
InChIKey
SAYQWFWJCLMCHE-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(N(C)CCO)CC1)C(=O)C2
Aliases
BDBM135921 (preferred) 1-(4-Chlorophenyl)-2-[4-[2-hydroxyethyl(methyl)amino]cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM135921 (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:BDBM135921 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135921 Open - 10.7270/Q2RF5SR6
PubChem CID71145628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(N(C)CCO)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005953/BDB005953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005953/BDB005953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005953/BDB005953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005953/BDB005953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005953/BDB005953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135921 IC50 6429 nM Low DOI: 10.7270/Q2RF5SR6 1