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BDBM143537

E3L006244
Internal ID: BDB006244
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006244/BDB006244.sdf
Basic Properties
Compound ID
E3L006244
Internal ID
BDB006244
Molecular formula
C30H25ClN6O3
Molecular weight
553.022000
Exact mass
552.167666
XLogP
5.8371
TPSA
97.5100
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.02600000 nM
1 activity record(s) imported
InChIKey
ZGKZODONZOIGSW-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1ccc(C2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)c(C)c1
Aliases
BDBM143537 (preferred) 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-isocyano-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]-4-methoxybenzonitrile (source_name) BDBM143537 (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:BDBM143537 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143537 Open - 10.7270/Q2K35SC8
PubChem CID91801049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1ccc(C2c3c(nn(-c4cc(C#N)ccc4OC)c3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006244/BDB006244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006244/BDB006244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006244/BDB006244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006244/BDB006244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006244/BDB006244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143537 IC50 1.026 nM Very high DOI: 10.7270/Q2K35SC8 1