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BDBM326304

E3L014325
Internal ID: BDB014325
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014325/BDB014325.sdf
Basic Properties
Compound ID
E3L014325
Internal ID
BDB014325
Molecular formula
C28H26F4N4O2
Molecular weight
526.534000
Exact mass
526.199189
XLogP
6.9116
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
HAAOWKFTNKSUOA-MRXNPFEDSA-N
SMILES
Cc1cccc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1
Aliases
BDBM326304 (preferred) 4-{[(1R)-1-cyclobutylethyl] amino}-5-[3-fluoro-4-(trifluoromethyl) benzyl]-6-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (source_name) BDBM326304 (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:BDBM326304 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326304 Open - 10.7270/Q28917Z1
PubChem CID76683911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014325/BDB014325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014325/BDB014325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014325/BDB014325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014325/BDB014325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014325/BDB014325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326304 IC50 87 nM High DOI: 10.7270/Q28917Z1 1