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Bcl6-IN-4

E3L058468
Internal ID: BDB058468
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058468/BDB058468.sdf
Basic Properties
Compound ID
E3L058468
Internal ID
BDB058468
Molecular formula
C25H35ClN6O3
Molecular weight
503.047000
Exact mass
502.245917
XLogP
4.0818
TPSA
97.4400
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 87.00000000 nM
2 activity record(s) imported
InChIKey
BGCPLWWYPZAURQ-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21
Aliases
BDBM50511625 (preferred) Bcl6-IN-4 (source_name) BDBM50511625 (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:BDBM50511625 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511625 Open - 10.7270/Q2M049Z0; 10.1021/acs.jmedchem.9b02076 PMID: 32275432
PubChem CID135386972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058468/BDB058468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058468/BDB058468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058468/BDB058468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058468/BDB058468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058468/BDB058468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511625 IC50 87 nM High DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511625 IC50 97 nM High DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1