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BDBM350379

E3L016457
Internal ID: BDB016457
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016457/BDB016457.sdf
Basic Properties
Compound ID
E3L016457
Internal ID
BDB016457
Molecular formula
C29H29N3
Molecular weight
419.572000
Exact mass
419.236148
XLogP
7.0348
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2120.00000000 nM
1 activity record(s) imported
InChIKey
JYVLYJIAQDHTHL-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4ccccc4)cc3)n1)CCC2
Aliases
BDBM350379 (preferred) N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (source_name) BDBM350379 (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:BDBM350379 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350379 Open - 10.7270/Q2TF00H8
PubChem CID139208750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4ccccc4)cc3)n1)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016457/BDB016457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016457/BDB016457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016457/BDB016457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016457/BDB016457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016457/BDB016457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350379 IC50 2120 nM Low DOI: 10.7270/Q2TF00H8 1