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BDBM135432

E3L005912
Internal ID: BDB005912
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005912/BDB005912.sdf
Basic Properties
Compound ID
E3L005912
Internal ID
BDB005912
Molecular formula
C28H32ClN7O3
Molecular weight
550.063000
Exact mass
549.225516
XLogP
5.0740
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
ZOUXNVYMQAYQQO-OGRPUPFISA-N
SMILES
CCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)C1
Aliases
BDBM135432 (preferred) BDBM135432 (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:BDBM135432 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135432 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005912/BDB005912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005912/BDB005912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005912/BDB005912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005912/BDB005912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005912/BDB005912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135432 IC50 16 nM High DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135432 IC50 16 nM High DOI: 10.7270/Q29C6W3K 1