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BDBM215399

E3L009880
Internal ID: BDB009880
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009880/BDB009880.sdf
Basic Properties
Compound ID
E3L009880
Internal ID
BDB009880
Molecular formula
C30H33Cl2N3O5
Molecular weight
586.516000
Exact mass
585.179727
XLogP
5.6406
TPSA
107.0200
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
GELPSLUBEPKVJA-KKFZFBAESA-N
SMILES
CC1(C)NC(=O)N(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C1=O
Aliases
BDBM215399 (preferred) BDBM215399 (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:BDBM215399 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215399 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)NC(=O)N(C[C@H](C2CC2)N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009880/BDB009880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009880/BDB009880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009880/BDB009880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009880/BDB009880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009880/BDB009880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215399 IC50 7 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215399 IC50 7 nM Very high DOI: 10.7270/Q20P1232 1