< Back to small molecule database

Bcl6 protac 1

E3L062494
Internal ID: BDB062494
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062494/BDB062494.sdf
Basic Properties
Compound ID
E3L062494
Internal ID
BDB062494
Molecular formula
C45H52ClN9O12
Molecular weight
946.415000
Exact mass
945.342396
XLogP
2.0087
TPSA
240.4700
HBA / HBD
16 / 3
Rotatable bonds
15
Heavy atoms / rings
67 / 8
Activity summary
IC50 unknown 120.00000000 nM
3 activity record(s) imported
InChIKey
YQWUMLVLLIWGQJ-UYEDPJPISA-N
SMILES
CN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3
Aliases
BDBM50602186 (preferred) Bcl6 protac 1 (source_name) BDBM50602186 (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:BDBM50602186 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602186 Open - 10.1021/jm9508853; 10.7270/Q2JM2FPW PMID: 8667363; 36441945
PubChem CID162366969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062494/BDB062494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062494/BDB062494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062494/BDB062494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062494/BDB062494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062494/BDB062494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602186 IC50 8800 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602186 IC50 120 nM Moderate DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602186 IC50 120 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1