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BDBM143530

E3L006242
Internal ID: BDB006242
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006242/BDB006242.sdf
Basic Properties
Compound ID
E3L006242
Internal ID
BDB006242
Molecular formula
C28H24Cl2N6O3
Molecular weight
563.445000
Exact mass
562.128694
XLogP
5.3347
TPSA
106.0400
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.75000000 nM
1 activity record(s) imported
InChIKey
HVRFIYKARUWFKC-UHFFFAOYSA-N
SMILES
COc1cnc(C#N)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM143530 (preferred) 4-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-5-methoxypyridine-2-carbonitrile (source_name) BDBM143530 (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:BDBM143530 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143530 Open - 10.7270/Q2K35SC8
PubChem CID89601182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(C#N)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006242/BDB006242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006242/BDB006242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006242/BDB006242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006242/BDB006242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006242/BDB006242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143530 IC50 0.75 nM Very high DOI: 10.7270/Q2K35SC8 1