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BDBM50541994

E3L059988
Internal ID: BDB059988
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059988/BDB059988.sdf
Basic Properties
Compound ID
E3L059988
Internal ID
BDB059988
Molecular formula
C25H24ClFN6O6S
Molecular weight
591.021000
Exact mass
590.115059
XLogP
3.1292
TPSA
153.5400
HBA / HBD
10 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 152.00000000 nM
2 activity record(s) imported
InChIKey
VNVCMPVIJOIVJD-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(NCc4cccc(S(=O)(=O)F)c4)ncc3Cl)cc(OC)c2n(C)c1=O
Aliases
BDBM50541994 (preferred) BDBM50541994 (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:BDBM50541994 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541994 Open - 10.1021/jm9508853; 10.1021/acsmedchemlett.0c00111 PMID: 8667363; 32551010
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(NCc4cccc(S(=O)(=O)F)c4)ncc3Cl)cc(OC)c2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059988/BDB059988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059988/BDB059988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059988/BDB059988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059988/BDB059988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059988/BDB059988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50541994 IC50 152 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50541994 IC50 152 nM Moderate DOI: 10.1021/acsmedchemlett.0c00111
PMID: 32551010 		1