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BDBM135935

E3L005967
Internal ID: BDB005967
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005967/BDB005967.sdf
Basic Properties
Compound ID
E3L005967
Internal ID
BDB005967
Molecular formula
C31H38ClNO5
Molecular weight
540.100000
Exact mass
539.243851
XLogP
6.1644
TPSA
65.0700
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 386.00000000 nM
2 activity record(s) imported
InChIKey
ULFMQCWOJYGSHM-VDHQHCSHSA-N
SMILES
COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(C1CCC(C(=O)C3CCOCC3)CC1)C(=O)C2
Aliases
BDBM135935 (preferred) (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-(oxane-4-carbonyl)cyclohexyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM135935 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135935 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135935 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135935 Open - 10.7270/Q2RF5SR6
PubChem CID71145399 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(=O)C3CCOCC3)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005967/BDB005967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005967/BDB005967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005967/BDB005967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005967/BDB005967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005967/BDB005967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135935 IC50 386 nM Moderate DOI: 10.7270/Q2RF5SR6 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM135935 IC50 42500 nM Low DOI: 10.7270/Q2RF5SR6 1