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BDBM351954

E3L016473
Internal ID: BDB016473
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016473/BDB016473.sdf
Basic Properties
Compound ID
E3L016473
Internal ID
BDB016473
Molecular formula
C20H22N4
Molecular weight
318.424000
Exact mass
318.184447
XLogP
4.5825
TPSA
50.7000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
KWIYHCJEZIDWSY-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCc1cccnc1
Aliases
BDBM351954 (preferred) 5-methyl-2-(2-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (source_name) BDBM351954 (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:BDBM351954 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 BDBM351954 Open - 10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem CID60167890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCc1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016473/BDB016473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016473/BDB016473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016473/BDB016473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016473/BDB016473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016473/BDB016473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM351954 IC50 2200 nM Low DOI: 10.7270/Q2TF00H8 1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM351954 IC50 1300 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1