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BDBM50617217

E3L063401
Internal ID: BDB063401
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063401/BDB063401.sdf
Basic Properties
Compound ID
E3L063401
Internal ID
BDB063401
Molecular formula
C47H63ClN12O13S2
Molecular weight
1103.679000
Exact mass
1102.376750
XLogP
-1.1972
TPSA
381.2000
HBA / HBD
15 / 11
Rotatable bonds
14
Heavy atoms / rings
75 / 4
Activity summary
IC50 unknown 8100.00000000 nM
1 activity record(s) imported
InChIKey
SZQXENQHQCOWJE-NKDIEPNFSA-N
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)Cn2cc(nn2)CC(C(N)=O)NC(=O)[C@@H](Cc2ccsc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O
Aliases
BDBM50617217 (preferred) BDBM50617217 (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:BDBM50617217 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50617217 Open - 10.1021/acsmedchemlett.3c00117 PMID: 37312849
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)Cn2cc(nn2)CC(C(N)=O)NC(=O)[C@@H](Cc2ccsc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063401/BDB063401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063401/BDB063401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063401/BDB063401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063401/BDB063401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063401/BDB063401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50617217 IC50 8100 nM Low DOI: 10.1021/acsmedchemlett.3c00117
PMID: 37312849 		1