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BDBM129880

E3L005386
Internal ID: BDB005386
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005386/BDB005386.sdf
Basic Properties
Compound ID
E3L005386
Internal ID
BDB005386
Molecular formula
C28H27ClN8O3
Molecular weight
559.030000
Exact mass
558.189464
XLogP
3.9692
TPSA
122.1700
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.33000000 nM
1 activity record(s) imported
InChIKey
YNFVSWHRMQTJHZ-QFIPXVFZSA-N
SMILES
COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
Aliases
BDBM129880 (preferred) 4-[(4S)-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-d]imidazol-4-yl]benzonitrile (source_name) BDBM129880 (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:BDBM129880 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129880 Open - 10.7270/Q29P309G
PubChem CID86766958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1nc2c(n1C(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/BDB005386/BDB005386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005386/BDB005386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005386/BDB005386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005386/BDB005386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005386/BDB005386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129880 IC50 0.33 nM Very high DOI: 10.7270/Q29P309G 1