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BDBM143700

E3L006297
Internal ID: BDB006297
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006297/BDB006297.sdf
Basic Properties
Compound ID
E3L006297
Internal ID
BDB006297
Molecular formula
C27H23ClFN7O4
Molecular weight
563.977000
Exact mass
563.148408
XLogP
4.5947
TPSA
108.7300
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
XQWVYYDDSOFRPG-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1ccc(C2c3c(nn(-c4cnc(OC)nc4OC)c3C(C)C)C(=O)N2c2cc(Cl)cn(C)c2=O)c(F)c1
Aliases
BDBM143700 (preferred) 5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-(2-fluoro-4-isocyanophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143700 (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:BDBM143700 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143700 Open - 10.7270/Q2K35SC8
PubChem CID91801085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1ccc(C2c3c(nn(-c4cnc(OC)nc4OC)c3C(C)C)C(=O)N2c2cc(Cl)cn(C)c2=O)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006297/BDB006297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006297/BDB006297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006297/BDB006297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006297/BDB006297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006297/BDB006297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143700 IC50 10 nM Very high DOI: 10.7270/Q2K35SC8 1