< Back to small molecule database

BDBM326291

E3L014312
Internal ID: BDB014312
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014312/BDB014312.sdf
Basic Properties
Compound ID
E3L014312
Internal ID
BDB014312
Molecular formula
C29H29F3N4O3
Molecular weight
538.570000
Exact mass
538.219175
XLogP
6.7811
TPSA
89.2700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
WNYSSBIIZUUQDA-QGZVFWFLSA-N
SMILES
COc1ccc(C)cc1-c1cc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM326291 (preferred) 4-{[(1R)-1-cyclobutylethyl]amino}-6-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)benzyl]-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (source_name) BDBM326291 (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:BDBM326291 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326291 Open - 10.7270/Q28917Z1
PubChem CID76684130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1-c1cc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014312/BDB014312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014312/BDB014312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014312/BDB014312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014312/BDB014312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014312/BDB014312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326291 IC50 42 nM High DOI: 10.7270/Q28917Z1 1