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BDBM350382

E3L016460
Internal ID: BDB016460
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016460/BDB016460.sdf
Basic Properties
Compound ID
E3L016460
Internal ID
BDB016460
Molecular formula
C29H31N3
Molecular weight
421.588000
Exact mass
421.251798
XLogP
6.5942
TPSA
36.7500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
IXPSPTMNZSMGJJ-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1C1=NC2CCCC2C(NCc2ccc(-c3ccccc3)cc2)=N1
Aliases
BDBM350382 (preferred) N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-3,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-4-imine (source_name) BDBM350382 (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:BDBM350382 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350382 Open - 10.7270/Q2TF00H8
PubChem CID139208753 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1C1=NC2CCCC2C(NCc2ccc(-c3ccccc3)cc2)=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016460/BDB016460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016460/BDB016460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016460/BDB016460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016460/BDB016460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016460/BDB016460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350382 IC50 480 nM Moderate DOI: 10.7270/Q2TF00H8 1