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BDBM135945

E3L005977
Internal ID: BDB005977
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005977/BDB005977.sdf
Basic Properties
Compound ID
E3L005977
Internal ID
BDB005977
Molecular formula
C31H42ClNO4
Molecular weight
528.133000
Exact mass
527.280237
XLogP
7.1099
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 6.30000000 nM
2 activity record(s) imported
InChIKey
DQUIDHIGYCDUAW-UHFFFAOYSA-N
SMILES
CCCCC(C)(O)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM135945 (preferred) 1-(4-Chlorophenyl)-2-[4-(2-hydroxyhexan-2-yl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM135945 (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:BDBM135945 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135945 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135945 Open - 10.7270/Q2RF5SR6
PubChem CID71145605 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(C)(O)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005977/BDB005977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005977/BDB005977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005977/BDB005977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005977/BDB005977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005977/BDB005977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135945 IC50 6.3 nM Very high DOI: 10.7270/Q2RF5SR6 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM135945 IC50 13800 nM Low DOI: 10.7270/Q2RF5SR6 1