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BDBM129870

E3L005376
Internal ID: BDB005376
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005376/BDB005376.sdf
Basic Properties
Compound ID
E3L005376
Internal ID
BDB005376
Molecular formula
C31H27ClFN5O4
Molecular weight
588.039000
Exact mass
587.173560
XLogP
6.0542
TPSA
110.3400
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 2.18000000 nM
1 activity record(s) imported
InChIKey
RNUMPJLPEXXPKI-UHFFFAOYSA-N
SMILES
CCOC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1
Aliases
BDBM129870 (preferred) ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate (source_name) BDBM129870 (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:BDBM129870 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129870 Open - 10.7270/Q29P309G
PubChem CID86766952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005376/BDB005376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005376/BDB005376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005376/BDB005376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005376/BDB005376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005376/BDB005376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129870 IC50 2.18 nM Very high DOI: 10.7270/Q29P309G 1