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BDBM326305

E3L014326
Internal ID: BDB014326
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014326/BDB014326.sdf
Basic Properties
Compound ID
E3L014326
Internal ID
BDB014326
Molecular formula
C28H30N4O3
Molecular weight
470.573000
Exact mass
470.231791
XLogP
5.7623
TPSA
89.2700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 6188.00000000 nM
1 activity record(s) imported
InChIKey
BIIHFRXIZRHHJC-GOSISDBHSA-N
SMILES
COc1ccc(Cn2c(-c3cccc(C)c3)cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)cc1
Aliases
BDBM326305 (preferred) 4-{[(1R)-1-cyclobutylethyl] amino}-5-(4-methoxybenzyl)-6-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (source_name) BDBM326305 (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:BDBM326305 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326305 Open - 10.7270/Q28917Z1
PubChem CID76684024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2c(-c3cccc(C)c3)cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014326/BDB014326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014326/BDB014326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014326/BDB014326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014326/BDB014326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014326/BDB014326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326305 IC50 6188 nM Low DOI: 10.7270/Q28917Z1 1