< Back to small molecule database

BDBM130034

E3L005526
Internal ID: BDB005526
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005526/BDB005526.sdf
Basic Properties
Compound ID
E3L005526
Internal ID
BDB005526
Molecular formula
C26H22Cl2FN5O4
Molecular weight
558.397000
Exact mass
557.103288
XLogP
5.1063
TPSA
102.6000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.10700000 nM
1 activity record(s) imported
InChIKey
ZIVYGCBNCGFBLY-ASSNKEHSSA-N
SMILES
COc1ncc(-c2nc3c(n2[C@H](C)CO)[C@H](c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
Aliases
BDBM130034 (preferred) (4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-hydroxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM130034 (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:BDBM130034 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130034 Open - 10.7270/Q29P309G
PubChem CID71678265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2[C@H](C)CO)[C@H](c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005526/BDB005526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005526/BDB005526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005526/BDB005526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005526/BDB005526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005526/BDB005526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130034 IC50 0.107 nM Very high DOI: 10.7270/Q29P309G 1