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N-(2-phenylethyl)-N'-pyridin-3-ylthiourea

E3L054213
Internal ID: BDB054213
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054213/BDB054213.sdf
Basic Properties
Compound ID
E3L054213
Internal ID
BDB054213
Molecular formula
C14H15N3S
Molecular weight
257.362000
Exact mass
257.098668
XLogP
2.6107
TPSA
36.9500
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
Kd unknown 3200000.00000000 nM
3 activity record(s) imported
InChIKey
VMCPIEORRRSZLR-UHFFFAOYSA-N
SMILES
S=C(NCCc1ccccc1)Nc1cccnc1
Aliases
BDBM50366287 (preferred) N-(2-phenylethyl)-N'-pyridin-3-ylthiourea (source_name) BDBM50366287 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50366287 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366287 Open - 10.1021/jm9508853; 10.1021/acs.jmedchem.8b00040; 10.7270/Q2JM2FPW PMID: 8667363; 29969259; 36441945
PubChem CID2725474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready S=C(NCCc1ccccc1)Nc1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054213/BDB054213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054213/BDB054213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054213/BDB054213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054213/BDB054213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054213/BDB054213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366287 Kd 3200000 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366287 Kd 3200000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366287 Kd 3200000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1