< Back to small molecule database

BDBM129866

E3L005372
Internal ID: BDB005372
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005372/BDB005372.sdf
Basic Properties
Compound ID
E3L005372
Internal ID
BDB005372
Molecular formula
C30H26ClN5O4
Molecular weight
556.022000
Exact mass
555.167332
XLogP
5.7450
TPSA
121.3400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
GWFCRMWCBGIQLL-UHFFFAOYSA-N
SMILES
COc1ncc(CC(=O)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129866 (preferred) {5-[5-(5-Chloro-2-methyl-phenyl)-6-(4-cyano-phenyl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-pyridin-3-yl}-acetic acid (source_name) BDBM129866 (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:BDBM129866 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129866 Open - 10.7270/Q29P309G
PubChem CID86707778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(CC(=O)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005372/BDB005372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005372/BDB005372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005372/BDB005372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005372/BDB005372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005372/BDB005372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129866 IC50 2.4 nM Very high DOI: 10.7270/Q29P309G 1