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BDBM135922

E3L005954
Internal ID: BDB005954
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005954/BDB005954.sdf
Basic Properties
Compound ID
E3L005954
Internal ID
BDB005954
Molecular formula
C26H32ClN3O4
Molecular weight
486.012000
Exact mass
485.208134
XLogP
4.5894
TPSA
93.8900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 4408.00000000 nM
1 activity record(s) imported
InChIKey
JJIDFPDJFTUZLI-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(NC(N)=O)CC1)C(=O)C2
Aliases
BDBM135922 (preferred) [4-[1-(4-Chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]urea (source_name) BDBM135922 (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:BDBM135922 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135922 Open - 10.7270/Q2RF5SR6
PubChem CID71145575 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(NC(N)=O)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005954/BDB005954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005954/BDB005954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005954/BDB005954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005954/BDB005954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005954/BDB005954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135922 IC50 4408 nM Low DOI: 10.7270/Q2RF5SR6 1