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BDBM326298

E3L014319
Internal ID: BDB014319
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014319/BDB014319.sdf
Basic Properties
Compound ID
E3L014319
Internal ID
BDB014319
Molecular formula
C28H28F3N5O2
Molecular weight
523.559000
Exact mass
523.219510
XLogP
6.3547
TPSA
106.0600
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
VYAHCRMFIULLEO-MRXNPFEDSA-N
SMILES
Cc1cccc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2N)c1
Aliases
BDBM326298 (preferred) 5-[2-amino-4-(trifluoromethyl)benzyl]-4-{[(1R)-1-cyclobutylethyl]amino}-6-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (source_name) BDBM326298 (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:BDBM326298 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326298 Open - 10.7270/Q28917Z1
PubChem CID76683909 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)cc2N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014319/BDB014319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014319/BDB014319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014319/BDB014319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014319/BDB014319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014319/BDB014319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326298 IC50 11 nM High DOI: 10.7270/Q28917Z1 1