< Back to small molecule database

Alrizomadlin

E3L049318
Internal ID: BDB049318
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049318/BDB049318.sdf
Basic Properties
Compound ID
E3L049318
Internal ID
BDB049318
Molecular formula
C34H38Cl2FN3O4
Molecular weight
642.599000
Exact mass
641.222340
XLogP
6.8070
TPSA
98.7400
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
44 / 8
Activity summary
Ki < 1.00000000 nM
4 activity record(s) imported
InChIKey
YJCZPJQGFSSFOL-MNZPCBJKSA-N
SMILES
CCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
Aliases
BDBM50237739 (preferred) Alrizomadlin (source_name) BDBM50237739 (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:BDBM50237739 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237739 Open - 10.1021/acs.jmedchem.6b01665; 10.7270/Q2RV0TBG; 10.7270/Q2V69PP3 PMID: 28339198; 38581730; 35420431
PubChem CID91972012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049318/BDB049318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049318/BDB049318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049318/BDB049318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049318/BDB049318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049318/BDB049318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237739 IC50 3.8 nM Very high DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237739 IC50 3.8 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237739 Ki <1 nM Very high DOI: 10.7270/Q2RV0TBG
PMID: 38581730 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237739 Ki <1 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1