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BDBM135941

E3L005973
Internal ID: BDB005973
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005973/BDB005973.sdf
Basic Properties
Compound ID
E3L005973
Internal ID
BDB005973
Molecular formula
C32H33ClFNO4
Molecular weight
550.070000
Exact mass
549.208214
XLogP
7.1907
TPSA
55.8400
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 531.00000000 nM
1 activity record(s) imported
InChIKey
GSWUIWAXXUDUPZ-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(=O)c3cccc(F)c3)CC1)C(=O)C2
Aliases
BDBM135941 (preferred) 1-(4-Chlorophenyl)-2-[4-(3-fluorobenzoyl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM135941 (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:BDBM135941 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135941 Open - 10.7270/Q2RF5SR6
PubChem CID71145449 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(C(=O)c3cccc(F)c3)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005973/BDB005973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005973/BDB005973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005973/BDB005973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005973/BDB005973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005973/BDB005973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135941 IC50 531 nM Moderate DOI: 10.7270/Q2RF5SR6 1