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BDBM352019

E3L016485
Internal ID: BDB016485
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016485/BDB016485.sdf
Basic Properties
Compound ID
E3L016485
Internal ID
BDB016485
Molecular formula
C26H32N4
Molecular weight
400.570000
Exact mass
400.262697
XLogP
5.6545
TPSA
49.8400
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 7600.00000000 nM
1 activity record(s) imported
InChIKey
XFFNYLDVSCBRCG-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(C2CCCNC2)cc1
Aliases
BDBM352019 (preferred) 5-methyl-N-[(4-piperidin-3-ylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (source_name) BDBM352019 (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:BDBM352019 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM352019 Open - 10.7270/Q2TF00H8
PubChem CID60167802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(C2CCCNC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016485/BDB016485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016485/BDB016485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016485/BDB016485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016485/BDB016485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016485/BDB016485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352019 IC50 7600 nM Low DOI: 10.7270/Q2TF00H8 1