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BDBM143665

E3L006282
Internal ID: BDB006282
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006282/BDB006282.sdf
Basic Properties
Compound ID
E3L006282
Internal ID
BDB006282
Molecular formula
C26H23ClN8O3
Molecular weight
530.976000
Exact mass
530.158164
XLogP
3.7992
TPSA
141.8200
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.36700000 nM
1 activity record(s) imported
InChIKey
ATMKSZMRLDHODZ-UHFFFAOYSA-N
SMILES
CNc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(C#N)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1
Aliases
BDBM143665 (preferred) 4-[5-(5-chloro-6-oxo-1H-pyridin-3-yl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-4-yl]benzonitrile (source_name) BDBM143665 (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:BDBM143665 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143665 Open - 10.7270/Q2K35SC8
PubChem CID89601175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(C#N)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006282/BDB006282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006282/BDB006282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006282/BDB006282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006282/BDB006282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006282/BDB006282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143665 IC50 0.367 nM Very high DOI: 10.7270/Q2K35SC8 1