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BDBM350387

E3L016465
Internal ID: BDB016465
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016465/BDB016465.sdf
Basic Properties
Compound ID
E3L016465
Internal ID
BDB016465
Molecular formula
C28H29N3
Molecular weight
407.561000
Exact mass
407.236148
XLogP
7.1085
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
HHMGGJHFUODDEW-UHFFFAOYSA-N
SMILES
CCc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccccc2)cc1
Aliases
BDBM350387 (preferred) 5-ethyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (source_name) BDBM350387 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM350387 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350387 Open - 10.7270/Q2TF00H8
PubChem CID139208758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016465/BDB016465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016465/BDB016465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016465/BDB016465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016465/BDB016465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016465/BDB016465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350387 IC50 43 nM High DOI: 10.7270/Q2TF00H8 1