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BDBM130012

E3L005505
Internal ID: BDB005505
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005505/BDB005505.sdf
Basic Properties
Compound ID
E3L005505
Internal ID
BDB005505
Molecular formula
C28H30ClN7O3
Molecular weight
548.047000
Exact mass
547.209866
XLogP
4.4059
TPSA
98.3800
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.25300000 nM
1 activity record(s) imported
InChIKey
HODHZDNYDFOHPY-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)cn(C)c1=O)C2=O
Aliases
BDBM130012 (preferred) 4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM130012 (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:BDBM130012 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130012 Open - 10.7270/Q29P309G
PubChem CID71678099 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(c1ccc(Cl)cc1)N(c1cc(C)cn(C)c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005505/BDB005505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005505/BDB005505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005505/BDB005505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005505/BDB005505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005505/BDB005505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130012 IC50 0.253 nM Very high DOI: 10.7270/Q29P309G 1