< Back to small molecule database

BDBM352011

E3L016477
Internal ID: BDB016477
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016477/BDB016477.sdf
Basic Properties
Compound ID
E3L016477
Internal ID
BDB016477
Molecular formula
C27H28N4
Molecular weight
408.549000
Exact mass
408.231397
XLogP
6.5579
TPSA
50.7000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 43.00000000 nM
2 activity record(s) imported
InChIKey
OKTDDNGPJVMMAE-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2ccc(CNc3nc(-c4ccccc4C(C)C)ncc3C)cc2)cn1
Aliases
BDBM352011 (preferred) 5-methyl-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (source_name) BDBM352011 (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:BDBM352011 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 BDBM352011 Open - 10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem CID60167891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2ccc(CNc3nc(-c4ccccc4C(C)C)ncc3C)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016477/BDB016477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016477/BDB016477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016477/BDB016477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016477/BDB016477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016477/BDB016477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352011 IC50 43 nM High DOI: 10.7270/Q2TF00H8 1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM352011 IC50 50 nM High DOI: 10.1021/jm5010495
PMID: 25229643 		1