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BDBM215214

E3L009700
Internal ID: BDB009700
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009700/BDB009700.sdf
Basic Properties
Compound ID
E3L009700
Internal ID
BDB009700
Molecular formula
C32H43Cl2N3O6S
Molecular weight
668.684000
Exact mass
667.224962
XLogP
4.5091
TPSA
127.2500
HBA / HBD
6 / 3
Rotatable bonds
14
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
ZIOLUGYJRVDPTM-UZXJPAHYSA-N
SMILES
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)NCCC(O)CO)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM215214 (preferred) BDBM215214 (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:BDBM215214 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215214 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)NCCC(O)CO)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009700/BDB009700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009700/BDB009700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009700/BDB009700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009700/BDB009700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009700/BDB009700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215214 IC50 28 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215214 IC50 28 nM High DOI: 10.7270/Q29022M2 1