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BDBM215207

E3L009693
Internal ID: BDB009693
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009693/BDB009693.sdf
Basic Properties
Compound ID
E3L009693
Internal ID
BDB009693
Molecular formula
C30H39Cl2N3O5S
Molecular weight
624.631000
Exact mass
623.198748
XLogP
4.7581
TPSA
107.0200
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 49.00000000 nM
2 activity record(s) imported
InChIKey
YXLSPBOEAQQIIB-ATBUFXNFSA-N
SMILES
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)NCCO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215207 (preferred) BDBM215207 (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:BDBM215207 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215207 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)NCCO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009693/BDB009693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009693/BDB009693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009693/BDB009693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009693/BDB009693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009693/BDB009693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215207 IC50 49 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215207 IC50 49 nM High DOI: 10.7270/Q29022M2 1