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BDBM143673

E3L006287
Internal ID: BDB006287
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006287/BDB006287.sdf
Basic Properties
Compound ID
E3L006287
Internal ID
BDB006287
Molecular formula
C26H25Cl2N7O3
Molecular weight
554.438000
Exact mass
553.139593
XLogP
4.6052
TPSA
109.2400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.06800000 nM
2 activity record(s) imported
InChIKey
SJSSRJQZFGJFOX-QFIPXVFZSA-N
SMILES
COc1nc(N(C)C)ncc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O
Aliases
BDBM143673 (preferred) (4S)-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143673 (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:BDBM143673 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143673 Open - 10.7270/Q2K35SC8
PubChem CID89601442 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(Cl)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006287/BDB006287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006287/BDB006287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006287/BDB006287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006287/BDB006287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006287/BDB006287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143673 IC50 0.068 nM Very high DOI: 10.7270/Q2K35SC8 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143673 IC50 0.6 nM Very high DOI: 10.7270/Q2K35SC8 1