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BDBM135271

E3L005789
Internal ID: BDB005789
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005789/BDB005789.sdf
Basic Properties
Compound ID
E3L005789
Internal ID
BDB005789
Molecular formula
C28H28ClN7O2
Molecular weight
530.032000
Exact mass
529.199301
XLogP
5.9284
TPSA
114.5200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
VTEMVYUPWHHDRV-UAPYVXQJSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(NCc3ccccc3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM135271 (preferred) BDBM135271 (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:BDBM135271 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135271 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(NCc3ccccc3)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/BDB005789/BDB005789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005789/BDB005789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005789/BDB005789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005789/BDB005789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005789/BDB005789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135271 IC50 5 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135271 IC50 5 nM Very high DOI: 10.7270/Q29C6W3K 1