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BDBM50541993

E3L059987
Internal ID: BDB059987
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059987/BDB059987.sdf
Basic Properties
Compound ID
E3L059987
Internal ID
BDB059987
Molecular formula
C19H15ClFN5O3S
Molecular weight
447.879000
Exact mass
447.056816
XLogP
3.6385
TPSA
113.0800
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 251.00000000 nM
2 activity record(s) imported
InChIKey
PWZVWZMMSGDROT-UHFFFAOYSA-N
SMILES
O=C1Cc2cc(Nc3nc(NCc4cccc(S(=O)(=O)F)c4)ncc3Cl)ccc2N1
Aliases
BDBM50541993 (preferred) 3-[[[5-Chloro-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-2-yl]amino]methyl]benzenesulfonyl fluoride (source_name) BDBM50541993 (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:BDBM50541993 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541993 Open - 10.1021/jm9508853; 10.1021/acsmedchemlett.0c00111 PMID: 8667363; 32551010
PubChem CID156015453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2cc(Nc3nc(NCc4cccc(S(=O)(=O)F)c4)ncc3Cl)ccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059987/BDB059987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059987/BDB059987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059987/BDB059987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059987/BDB059987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059987/BDB059987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50541993 IC50 251 nM Moderate DOI: 10.1021/acsmedchemlett.0c00111
PMID: 32551010 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50541993 IC50 251 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1