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BDBM352016

E3L016482
Internal ID: BDB016482
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016482/BDB016482.sdf
Basic Properties
Compound ID
E3L016482
Internal ID
BDB016482
Molecular formula
C24H28N4
Molecular weight
372.516000
Exact mass
372.231397
XLogP
5.5761
TPSA
50.7000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
JWLDHNAHSCXOLX-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CC(c2cccnc2)C1
Aliases
BDBM352016 (preferred) 5-methyl-2-(2-propan-2-ylphenyl)-N-[(3-pyridin-3-ylcyclobutyl)methyl]pyrimidin-4-amine (source_name) BDBM352016 (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:BDBM352016 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM352016 Open - 10.7270/Q2TF00H8
PubChem CID139208039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CC(c2cccnc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016482/BDB016482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016482/BDB016482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016482/BDB016482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016482/BDB016482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016482/BDB016482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352016 IC50 6800 nM Low DOI: 10.7270/Q2TF00H8 1