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BDBM352015

E3L016481
Internal ID: BDB016481
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016481/BDB016481.sdf
Basic Properties
Compound ID
E3L016481
Internal ID
BDB016481
Molecular formula
C24H30N6
Molecular weight
402.546000
Exact mass
402.253195
XLogP
4.6939
TPSA
66.8300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
LLCXQBXMQPAQFY-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cnccn2)CC1
Aliases
BDBM352015 (preferred) 5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]pyrimidin-4-amine (source_name) BDBM352015 (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:BDBM352015 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 BDBM352015 Open - 10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem CID60167841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cnccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016481/BDB016481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016481/BDB016481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016481/BDB016481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016481/BDB016481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016481/BDB016481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352015 IC50 120 nM Moderate DOI: 10.7270/Q2TF00H8 1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM352015 IC50 140 nM Moderate DOI: 10.1021/jm5010495
PMID: 25229643 		1