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BDBM130029

E3L005521
Internal ID: BDB005521
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005521/BDB005521.sdf
Basic Properties
Compound ID
E3L005521
Internal ID
BDB005521
Molecular formula
C30H27ClFN7O4S
Molecular weight
636.109000
Exact mass
635.151779
XLogP
4.5784
TPSA
134.3100
HBA / HBD
9 / 0
Rotatable bonds
6
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 0.63100000 nM
1 activity record(s) imported
InChIKey
GQNLAZRLGGNLKQ-UHFFFAOYSA-N
SMILES
COc1nc(N2CCS(=O)(=O)CC2)ncc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM130029 (preferred) 4-[5-(3-chloro-2-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM130029 (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:BDBM130029 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130029 Open - 10.7270/Q29P309G
PubChem CID86767063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N2CCS(=O)(=O)CC2)ncc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005521/BDB005521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005521/BDB005521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005521/BDB005521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005521/BDB005521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005521/BDB005521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130029 IC50 0.631 nM Very high DOI: 10.7270/Q29P309G 1