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BDBM135279

E3L005795
Internal ID: BDB005795
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005795/BDB005795.sdf
Basic Properties
Compound ID
E3L005795
Internal ID
BDB005795
Molecular formula
C26H25ClN8O2
Molecular weight
516.993000
Exact mass
516.178900
XLogP
5.4549
TPSA
127.4100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
JXVBMXCIEYPKRC-WKILWMFISA-N
SMILES
C[C@H]1CC[C@H](Cn2c(Nc3ccccn3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM135279 (preferred) BDBM135279 (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:BDBM135279 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135279 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(Nc3ccccn3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005795/BDB005795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005795/BDB005795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005795/BDB005795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005795/BDB005795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005795/BDB005795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135279 IC50 23 nM High DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135279 IC50 23 nM High DOI: 10.7270/Q29C6W3K 1