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BDBM326302

E3L014323
Internal ID: BDB014323
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014323/BDB014323.sdf
Basic Properties
Compound ID
E3L014323
Internal ID
BDB014323
Molecular formula
C29H29F3N4O4
Molecular weight
554.569000
Exact mass
554.214090
XLogP
6.6609
TPSA
98.5000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 4374.00000000 nM
1 activity record(s) imported
InChIKey
YQPIKNVBYYFAJY-QGZVFWFLSA-N
SMILES
COc1cc(OC(F)(F)F)ccc1Cn1c(-c2cccc(C)c2)cc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c21
Aliases
BDBM326302 (preferred) 4-{[(1R)-1-cyclobutylethyl]amino}-5-[2-methoxy-4-(trifluoromethoxy) benzyl]-6-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (source_name) BDBM326302 (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:BDBM326302 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326302 Open - 10.7270/Q28917Z1
PubChem CID76684025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC(F)(F)F)ccc1Cn1c(-c2cccc(C)c2)cc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014323/BDB014323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014323/BDB014323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014323/BDB014323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014323/BDB014323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014323/BDB014323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326302 IC50 4374 nM Low DOI: 10.7270/Q28917Z1 1