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BDBM129976

E3L005476
Internal ID: BDB005476
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005476/BDB005476.sdf
Basic Properties
Compound ID
E3L005476
Internal ID
BDB005476
Molecular formula
C29H27ClN6O4
Molecular weight
559.026000
Exact mass
558.178231
XLogP
5.1480
TPSA
115.3900
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.17000000 nM
1 activity record(s) imported
InChIKey
DJZBBHGMHHTXRK-BPNWFJGMSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129976 (preferred) 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM129976 (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:BDBM129976 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129976 Open - 10.7270/Q29P309G
PubChem CID71677937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005476/BDB005476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005476/BDB005476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005476/BDB005476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005476/BDB005476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005476/BDB005476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129976 IC50 0.17 nM Very high DOI: 10.7270/Q29P309G 1