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BDBM352014

E3L016480
Internal ID: BDB016480
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016480/BDB016480.sdf
Basic Properties
Compound ID
E3L016480
Internal ID
BDB016480
Molecular formula
C26H33N5
Molecular weight
415.585000
Exact mass
415.273596
XLogP
5.6073
TPSA
53.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
JMABKMRDRXPQFY-UHFFFAOYSA-N
SMILES
Cc1ccc(N2CCC(CNc3nc(-c4ccccc4C(C)C)ncc3C)CC2)cn1
Aliases
BDBM352014 (preferred) 5-methyl-N-[[1-(6-methyl-3-pyridinyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (source_name) BDBM352014 (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:BDBM352014 medium
; target=WD repeat-containing protein 48; Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM352014 Open - 10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem CID60167872 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N2CCC(CNc3nc(-c4ccccc4C(C)C)ncc3C)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016480/BDB016480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016480/BDB016480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016480/BDB016480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016480/BDB016480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016480/BDB016480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352014 IC50 2200 nM Low DOI: 10.7270/Q2TF00H8 1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM352014 IC50 90 nM High DOI: 10.1021/jm5010495
PMID: 25229643 		1