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BDBM352008

E3L016475
Internal ID: BDB016475
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016475/BDB016475.sdf
Basic Properties
Compound ID
E3L016475
Internal ID
BDB016475
Molecular formula
C23H27N3O
Molecular weight
361.489000
Exact mass
361.215412
XLogP
5.0293
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
IOVBCXDKAQWYCM-UHFFFAOYSA-N
SMILES
Cc1cccc(C(CO)Nc2nc(-c3ccccc3C(C)C)ncc2C)c1
Aliases
BDBM352008 (preferred) 2-(3-Methylphenyl)-2-[[5-methyl-2-(2-propan-2-ylphenyl)pyrimidin-4-yl]amino]ethanol (source_name) BDBM352008 (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:BDBM352008 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 BDBM352008 Open - 10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem CID60167894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(CO)Nc2nc(-c3ccccc3C(C)C)ncc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016475/BDB016475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016475/BDB016475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016475/BDB016475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016475/BDB016475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016475/BDB016475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM352008 IC50 1100 nM Low DOI: 10.7270/Q2TF00H8 1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM352008 IC50 21000 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1