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BDBM119718

E3L005175
Internal ID: BDB005175
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005175/BDB005175.sdf
Basic Properties
Compound ID
E3L005175
Internal ID
BDB005175
Molecular formula
C28H33Cl2N3O3
Molecular weight
530.496000
Exact mass
529.189897
XLogP
4.7733
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 48.00000000 nM
2 activity record(s) imported
InChIKey
DFNKYRCFAIHHQB-INPVNPLUSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM119718 (preferred) BDBM119718 (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:BDBM119718 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM119718 Open - 10.7270/Q27S7MD6; 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005175/BDB005175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005175/BDB005175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005175/BDB005175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005175/BDB005175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005175/BDB005175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119718 IC50 48 nM High DOI: 10.7270/Q27S7MD6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM119718 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1