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BDBM129839

E3L005345
Internal ID: BDB005345
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005345/BDB005345.sdf
Basic Properties
Compound ID
E3L005345
Internal ID
BDB005345
Molecular formula
C27H24ClN7O2
Molecular weight
513.989000
Exact mass
513.168001
XLogP
5.0951
TPSA
122.9500
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 4.29000000 nM
1 activity record(s) imported
InChIKey
ICJLNFGTIBHUHH-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C#N)cc1C)C2=O
Aliases
BDBM129839 (preferred) 4-[2-(2-amino-4-methoxypyrimidin-5-yl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]-3-methylbenzonitrile (source_name) BDBM129839 (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:BDBM129839 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129839 Open - 10.7270/Q29P309G
PubChem CID71679281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C#N)cc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005345/BDB005345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005345/BDB005345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005345/BDB005345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005345/BDB005345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005345/BDB005345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129839 IC50 4.29 nM Very high DOI: 10.7270/Q29P309G 1