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BDBM129846

E3L005352
Internal ID: BDB005352
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005352/BDB005352.sdf
Basic Properties
Compound ID
E3L005352
Internal ID
BDB005352
Molecular formula
C27H31ClN6O5
Molecular weight
555.035000
Exact mass
554.204446
XLogP
4.3676
TPSA
111.9100
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 4.99000000 nM
1 activity record(s) imported
InChIKey
ZKMZCEKCOKVDFD-UHFFFAOYSA-N
SMILES
COC(=O)N1CCC(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM129846 (preferred) methyl 4-[4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]piperidine-1-carboxylate (source_name) BDBM129846 (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:BDBM129846 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129846 Open - 10.7270/Q29P309G
PubChem CID86766937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCC(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005352/BDB005352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005352/BDB005352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005352/BDB005352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005352/BDB005352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005352/BDB005352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129846 IC50 4.99 nM Very high DOI: 10.7270/Q29P309G 1