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BDBM352022

E3L016487
Internal ID: BDB016487
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016487/BDB016487.sdf
Basic Properties
Compound ID
E3L016487
Internal ID
BDB016487
Molecular formula
C22H23N7
Molecular weight
385.475000
Exact mass
385.201494
XLogP
4.3676
TPSA
92.2700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5900.00000000 nM
2 activity record(s) imported
InChIKey
XGQQSJMKAJKQQA-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nnn[nH]2)cc1
Aliases
BDBM352022 (preferred) 5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidin-4-amine (source_name) BDBM352022 (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:BDBM352022 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 BDBM352022 Open - 10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem CID60167899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nnn[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016487/BDB016487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016487/BDB016487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016487/BDB016487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016487/BDB016487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016487/BDB016487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352022 IC50 7600 nM Low DOI: 10.7270/Q2TF00H8 1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM352022 IC50 5900 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1