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Cct373566

E3L062776
Internal ID: BDB062776
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062776/BDB062776.sdf
Basic Properties
Compound ID
E3L062776
Internal ID
BDB062776
Molecular formula
C26H29ClF2N6O3
Molecular weight
547.006000
Exact mass
546.195773
XLogP
4.1508
TPSA
104.5400
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
EC50 unknown 0.70000000 nM
4 activity record(s) imported
InChIKey
GSGDUDAFETZSPM-IATAILRESA-N
SMILES
C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
Aliases
BDBM50606290 (preferred) Cct373566 (source_name) BDBM50606290 (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:BDBM50606290 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606290 Open - 10.7270/Q2RJ4PKC; 10.7270/Q23B6472 PMID: 35653645
PubChem CID146189160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062776/BDB062776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062776/BDB062776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062776/BDB062776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062776/BDB062776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062776/BDB062776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606290 IC50 2.2 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606290 IC50 2 nM Very high DOI: 10.7270/Q2RJ4PKC 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606290 EC50 1 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606290 EC50 0.7 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1