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BDBM129914

E3L005419
Internal ID: BDB005419
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005419/BDB005419.sdf
Basic Properties
Compound ID
E3L005419
Internal ID
BDB005419
Molecular formula
C32H29Cl2FN4O4
Molecular weight
623.512000
Exact mass
622.154989
XLogP
6.8077
TPSA
76.9000
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.15000000 nM
1 activity record(s) imported
InChIKey
OYBSFSGSCZKAIH-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N2CCOCC2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM129914 (preferred) 5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129914 (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:BDBM129914 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129914 Open - 10.7270/Q29P309G
PubChem CID71680109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCOCC2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005419/BDB005419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005419/BDB005419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005419/BDB005419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005419/BDB005419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005419/BDB005419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129914 IC50 0.15 nM Very high DOI: 10.7270/Q29P309G 1