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BDBM130040

E3L005532
Internal ID: BDB005532
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005532/BDB005532.sdf
Basic Properties
Compound ID
E3L005532
Internal ID
BDB005532
Molecular formula
C27H26Cl2N6O5
Molecular weight
585.448000
Exact mass
584.134173
XLogP
4.3200
TPSA
113.6000
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.13500000 nM
1 activity record(s) imported
InChIKey
JHZIDLJOAGDEQT-SZNDQCEHSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM130040 (preferred) (4S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM130040 (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:BDBM130040 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130040 Open - 10.7270/Q29P309G
PubChem CID71678437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005532/BDB005532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005532/BDB005532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005532/BDB005532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005532/BDB005532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005532/BDB005532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130040 IC50 0.135 nM Very high DOI: 10.7270/Q29P309G 1