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BDBM50511647

E3L058482
Internal ID: BDB058482
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058482/BDB058482.sdf
Basic Properties
Compound ID
E3L058482
Internal ID
BDB058482
Molecular formula
C20H19N5OS
Molecular weight
377.473000
Exact mass
377.131031
XLogP
3.7029
TPSA
64.7400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 70000.00000000 nM
2 activity record(s) imported
InChIKey
UFPZSUZTGMULLK-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc21
Aliases
BDBM50511647 (preferred) 1,3-Dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one (source_name) BDBM50511647 (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:BDBM50511647 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511647 Open - 10.1021/jm9508853; 10.1021/acs.jmedchem.9b02076 PMID: 8667363; 32275432
PubChem CID22433034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058482/BDB058482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058482/BDB058482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058482/BDB058482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058482/BDB058482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058482/BDB058482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511647 IC50 70000 nM Low DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511647 IC50 70000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1