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Siremadlin

E3L005329
Internal ID: BDB005329
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005329/BDB005329.sdf
Basic Properties
Compound ID
E3L005329
Internal ID
BDB005329
Molecular formula
C26H24Cl2N6O4
Molecular weight
555.422000
Exact mass
554.123609
XLogP
4.6935
TPSA
104.3700
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.21000000 nM
5 activity record(s) imported
InChIKey
AGBSXNCBIWWLHD-FQEVSTJZSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1
Aliases
BDBM129823 (preferred) Siremadlin (source_name) BDBM129823 (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:BDBM129823 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM129823 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129823 Open - 10.7270/Q2V69PP3; 10.1016/j.ejmech.2018.09.044; 10.7270/Q29P309G; 10.7270/Q2RV0TBG PMID: 35420431; 30253242; 38581730
PubChem CID71678098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005329/BDB005329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005329/BDB005329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005329/BDB005329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005329/BDB005329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005329/BDB005329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129823 IC50 0.23 nM Very high DOI: 10.7270/Q29P309G 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129823 IC50 0.21 nM Very high DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129823 IC50 0.21 nM Very high DOI: 10.7270/Q2RV0TBG
PMID: 38581730 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129823 Ki 0.21 nM Very high DOI: 10.1016/j.ejmech.2018.09.044
PMID: 30253242 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM129823 IC50 3000 nM Low DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1