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BDBM350381

E3L016459
Internal ID: BDB016459
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016459/BDB016459.sdf
Basic Properties
Compound ID
E3L016459
Internal ID
BDB016459
Molecular formula
C29H32N4
Molecular weight
436.603000
Exact mass
436.262697
XLogP
5.4036
TPSA
48.7800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
YGRXUVSUQCVWBR-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1C1=NC2CNCCC2C(NCc2ccc(-c3ccccc3)cc2)=N1
Aliases
BDBM350381 (preferred) N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-pyrido[3,4-d]pyrimidin-4-imine (source_name) BDBM350381 (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:BDBM350381 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350381 Open - 10.7270/Q2TF00H8
PubChem CID139208752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1C1=NC2CNCCC2C(NCc2ccc(-c3ccccc3)cc2)=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016459/BDB016459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016459/BDB016459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016459/BDB016459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016459/BDB016459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016459/BDB016459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350381 IC50 220 nM Moderate DOI: 10.7270/Q2TF00H8 1