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BDBM162209

E3L007271
Internal ID: BDB007271
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007271/BDB007271.sdf
Basic Properties
Compound ID
E3L007271
Internal ID
BDB007271
Molecular formula
C29H31ClN2O4
Molecular weight
507.030000
Exact mass
506.197235
XLogP
6.0116
TPSA
67.8700
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 521.00000000 nM
1 activity record(s) imported
InChIKey
JYVXYJKPEZKEFC-YRVHBCJASA-N
SMILES
COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)NC(C)=O)cc1)C(=O)C2
Aliases
BDBM162209 (preferred) N-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide (source_name) BDBM162209 (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:BDBM162209 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162209 Open - 10.7270/Q2DV1HMM
PubChem CID67390221 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@H](C)NC(C)=O)cc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007271/BDB007271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007271/BDB007271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007271/BDB007271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007271/BDB007271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007271/BDB007271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162209 IC50 521 nM Moderate DOI: 10.7270/Q2DV1HMM 1