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BDBM582139

E3L028924
Internal ID: BDB028924
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028924/BDB028924.sdf
Basic Properties
Compound ID
E3L028924
Internal ID
BDB028924
Molecular formula
C28H29Cl2N7O6S
Molecular weight
662.556000
Exact mass
661.127708
XLogP
3.0745
TPSA
182.5100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
SMRXUPMPYRFVKV-UHFFFAOYSA-N
SMILES
CN(C1CCC(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)C1)S(C)(=O)=O
Aliases
BDBM582139 (preferred) BDBM582139 (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:BDBM582139 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582139 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C1CCC(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)C1)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028924/BDB028924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028924/BDB028924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028924/BDB028924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028924/BDB028924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028924/BDB028924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582139 Kd 21 nM High DOI: 10.7270/Q22B92WK 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582139 Kd 16 nM High DOI: 10.7270/Q22B92WK 1