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BDBM224192

E3L010622
Internal ID: BDB010622
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010622/BDB010622.sdf
Basic Properties
Compound ID
E3L010622
Internal ID
BDB010622
Molecular formula
C32H34ClN7O5S
Molecular weight
664.188000
Exact mass
663.203066
XLogP
5.2977
TPSA
149.1000
HBA / HBD
10 / 1
Rotatable bonds
7
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 2.90300000 nM
1 activity record(s) imported
InChIKey
BBXIGBSBPWRLKO-RLSLOFABSA-N
SMILES
CS(=O)(=O)c1cc(Cl)cc(-c2nc(-c3noc(=O)[nH]3)nc3nc(N4CCOC[C@H]4c4ccccc4)n(C[C@H]4CC[C@H](C)CC4)c23)c1
Aliases
BDBM224192 (preferred) BDBM224192 (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:BDBM224192 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224192 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cc(Cl)cc(-c2nc(-c3noc(=O)[nH]3)nc3nc(N4CCOC[C@H]4c4ccccc4)n(C[C@H]4CC[C@H](C)CC4)c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010622/BDB010622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010622/BDB010622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010622/BDB010622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010622/BDB010622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010622/BDB010622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224192 IC50 2.903 nM Very high DOI: 10.7270/Q2RF5X1F 1