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Bcl6-IN-6

E3L059026
Internal ID: BDB059026
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059026/BDB059026.sdf
Basic Properties
Compound ID
E3L059026
Internal ID
BDB059026
Molecular formula
C27H31FN6O2S
Molecular weight
522.650000
Exact mass
522.221323
XLogP
5.4356
TPSA
91.4100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 366.00000000 nM
3 activity record(s) imported
InChIKey
VJFKSXHAFLCLLP-CALCHBBNSA-N
SMILES
COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1
Aliases
BDBM50520234 (preferred) Bcl6-IN-6 (source_name) BDBM50520234 (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:BDBM50520234 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520234 Open - 10.1021/acs.jmedchem.9b01618; 10.1021/jm9508853 PMID: 31895575; 8667363
PubChem CID155549001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059026/BDB059026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059026/BDB059026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059026/BDB059026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059026/BDB059026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059026/BDB059026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520234 IC50 470 nM Moderate DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520234 Kd 370 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520234 Kd 366 nM Moderate DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1