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BDBM135939

E3L005971
Internal ID: BDB005971
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005971/BDB005971.sdf
Basic Properties
Compound ID
E3L005971
Internal ID
BDB005971
Molecular formula
C32H42ClNO5
Molecular weight
556.143000
Exact mass
555.275151
XLogP
6.3463
TPSA
68.2300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 158.00000000 nM
1 activity record(s) imported
InChIKey
REAPGKBAMYKPTR-VFFDEHEASA-N
SMILES
COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(C1CCC([C@](C)(O)C3CCOCC3)CC1)C(=O)C2
Aliases
BDBM135939 (preferred) (1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM135939 (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:BDBM135939 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135939 Open - 10.7270/Q2RF5SR6
PubChem CID71145920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(C1CCC([C@](C)(O)C3CCOCC3)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005971/BDB005971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005971/BDB005971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005971/BDB005971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005971/BDB005971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005971/BDB005971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135939 IC50 158 nM Moderate DOI: 10.7270/Q2RF5SR6 1