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BDBM130039

E3L005531
Internal ID: BDB005531
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005531/BDB005531.sdf
Basic Properties
Compound ID
E3L005531
Internal ID
BDB005531
Molecular formula
C28H29Cl2N7O4
Molecular weight
598.491000
Exact mass
597.165808
XLogP
4.3774
TPSA
107.6100
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.14400000 nM
1 activity record(s) imported
InChIKey
IRKAVWLRLAKNOM-JGHKVMFLSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM130039 (preferred) BDBM130039 (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:BDBM130039 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130039 Open - 10.7270/Q29P309G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005531/BDB005531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005531/BDB005531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005531/BDB005531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005531/BDB005531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005531/BDB005531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130039 IC50 0.144 nM Very high DOI: 10.7270/Q29P309G 1