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BDBM135361

E3L005855
Internal ID: BDB005855
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005855/BDB005855.sdf
Basic Properties
Compound ID
E3L005855
Internal ID
BDB005855
Molecular formula
C28H31ClN8O3
Molecular weight
563.062000
Exact mass
562.220765
XLogP
5.1757
TPSA
129.5400
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
IDQQCXMZDFGBJR-MLHGEARCSA-N
SMILES
CCOC(c1ccn(C)n1)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM135361 (preferred) BDBM135361 (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:BDBM135361 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135361 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(c1ccn(C)n1)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005855/BDB005855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005855/BDB005855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005855/BDB005855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005855/BDB005855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005855/BDB005855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135361 IC50 3 nM Very high DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135361 IC50 3 nM Very high DOI: 10.7270/Q28G8JDZ 1