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BDBM224213

E3L010641
Internal ID: BDB010641
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010641/BDB010641.sdf
Basic Properties
Compound ID
E3L010641
Internal ID
BDB010641
Molecular formula
C32H34ClN7O3
Molecular weight
600.123000
Exact mass
599.241166
XLogP
6.2827
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
UXFYSVQWWYMTNL-JYEBCORGSA-N
SMILES
C[C@@H]1OCCN(c2nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)[C@@H]1c1ccccc1
Aliases
BDBM224213 (preferred) BDBM224213 (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:BDBM224213 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224213 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1OCCN(c2nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010641/BDB010641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010641/BDB010641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010641/BDB010641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010641/BDB010641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010641/BDB010641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224213 IC50 90 nM High DOI: 10.7270/Q2RF5X1F 1