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BDBM50606281

E3L062768
Internal ID: BDB062768
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062768/BDB062768.sdf
Basic Properties
Compound ID
E3L062768
Internal ID
BDB062768
Molecular formula
C26H27ClF4N6O3
Molecular weight
582.986000
Exact mass
582.176929
XLogP
4.3976
TPSA
104.5400
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.24000000 nM
3 activity record(s) imported
InChIKey
WAMJDHFDXROKDA-QKKBWIMNSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM50606281 (preferred) BDBM50606281 (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:BDBM50606281 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606281 Open - 10.7270/Q2RJ4PKC; 10.7270/Q23B6472 PMID: 35653645
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062768/BDB062768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062768/BDB062768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062768/BDB062768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062768/BDB062768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062768/BDB062768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606281 IC50 4.1 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606281 IC50 2.24 nM Very high DOI: 10.7270/Q2RJ4PKC 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606281 EC50 >2000 nM Low DOI: 10.7270/Q23B6472
PMID: 35653645 		1