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US20230287003, Example 1t

E3L030747
Internal ID: BDB030747
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030747/BDB030747.sdf
Basic Properties
Compound ID
E3L030747
Internal ID
BDB030747
Molecular formula
C19H16ClN5OS
Molecular weight
397.891000
Exact mass
397.076409
XLogP
4.1083
TPSA
82.7400
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
ADFUPSFQIKWUEZ-UHFFFAOYSA-N
SMILES
CC1CSc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM618497 (preferred) US20230287003, Example 1t (source_name) BDBM618497 (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:BDBM618497 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618497 Open - 10.7270/Q2RJ4PKC
PubChem CID155758508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CSc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030747/BDB030747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030747/BDB030747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030747/BDB030747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030747/BDB030747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030747/BDB030747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618497 IC50 1000 nM Moderate DOI: 10.7270/Q2RJ4PKC 1