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BDBM129750

E3L005258
Internal ID: BDB005258
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005258/BDB005258.sdf
Basic Properties
Compound ID
E3L005258
Internal ID
BDB005258
Molecular formula
C29H28Cl2N4O3
Molecular weight
551.474000
Exact mass
550.153846
XLogP
7.2166
TPSA
69.4800
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.22000000 nM
2 activity record(s) imported
InChIKey
WKBFTMYURJKOSP-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM129750 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129750 (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:BDBM129750 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129750 Open - 10.7270/Q29P309G; 10.1016/j.bmcl.2018.08.027 PMID: 30217415
PubChem CID71678601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005258/BDB005258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005258/BDB005258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005258/BDB005258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005258/BDB005258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005258/BDB005258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129750 IC50 0.22 nM Very high DOI: 10.1016/j.bmcl.2018.08.027
PMID: 30217415 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129750 IC50 0.22 nM Very high DOI: 10.7270/Q29P309G 1