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BDBM50511619

E3L058463
Internal ID: BDB058463
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058463/BDB058463.sdf
Basic Properties
Compound ID
E3L058463
Internal ID
BDB058463
Molecular formula
C18H22ClN5O2S
Molecular weight
407.927000
Exact mass
407.118274
XLogP
3.4099
TPSA
84.9700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 646.00000000 nM
2 activity record(s) imported
InChIKey
ZNQUZTIYGJVWMO-UHFFFAOYSA-N
SMILES
CSc1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
Aliases
BDBM50511619 (preferred) 5-[(5-Chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (source_name) BDBM50511619 (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:BDBM50511619 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511619 Open - 10.7270/Q2M049Z0; 10.1021/acs.jmedchem.9b02076 PMID: 32275432
PubChem CID135386315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058463/BDB058463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058463/BDB058463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058463/BDB058463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058463/BDB058463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058463/BDB058463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511619 IC50 680 nM Moderate DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511619 IC50 646 nM Moderate DOI: 10.7270/Q2M049Z0 1