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BDBM143651

E3L006277
Internal ID: BDB006277
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006277/BDB006277.sdf
Basic Properties
Compound ID
E3L006277
Internal ID
BDB006277
Molecular formula
C28H27ClN8O3
Molecular weight
559.030000
Exact mass
558.189464
XLogP
3.8339
TPSA
122.1700
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
QFACTYPVKZDPLP-XMMPIXPASA-N
SMILES
COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
Aliases
BDBM143651 (preferred) 4-[(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-4-yl]benzonitrile (source_name) BDBM143651 (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:BDBM143651 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143651 Open - 10.7270/Q2K35SC8
PubChem CID89601250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006277/BDB006277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006277/BDB006277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006277/BDB006277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006277/BDB006277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006277/BDB006277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143651 IC50 87 nM High DOI: 10.7270/Q2K35SC8 1