< Back to small molecule database

BDBM352013

E3L016479
Internal ID: BDB016479
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016479/BDB016479.sdf
Basic Properties
Compound ID
E3L016479
Internal ID
BDB016479
Molecular formula
C25H31N5
Molecular weight
401.558000
Exact mass
401.257946
XLogP
5.2989
TPSA
53.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 48.00000000 nM
2 activity record(s) imported
InChIKey
KREXNTZCOVZMKX-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cccnc2)CC1
Aliases
BDBM352013 (preferred) 5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine (source_name) BDBM352013 (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:BDBM352013 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 BDBM352013 Open - 10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem CID60167903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cccnc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016479/BDB016479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016479/BDB016479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016479/BDB016479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016479/BDB016479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016479/BDB016479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352013 IC50 48 nM High DOI: 10.7270/Q2TF00H8 1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM352013 IC50 80 nM High DOI: 10.1021/jm5010495
PMID: 25229643 		1