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BDBM227675

E3L011066
Internal ID: BDB011066
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011066/BDB011066.sdf
Basic Properties
Compound ID
E3L011066
Internal ID
BDB011066
Molecular formula
C29H29ClN8O4
Molecular weight
589.056000
Exact mass
588.200029
XLogP
4.7788
TPSA
146.7300
HBA / HBD
10 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 7.41300000 nM
1 activity record(s) imported
InChIKey
WMNNBABXSTZQIP-HBKKXGJPSA-N
SMILES
COC1(c2nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)CCOc2cccnc21
Aliases
BDBM227675 (preferred) BDBM227675 (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:BDBM227675 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227675 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1(c2nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)CCOc2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011066/BDB011066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011066/BDB011066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011066/BDB011066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011066/BDB011066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011066/BDB011066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227675 IC50 7.413 nM Very high DOI: 10.7270/Q2RF5X1F 1