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BDBM50606283

E3L062770
Internal ID: BDB062770
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062770/BDB062770.sdf
Basic Properties
Compound ID
E3L062770
Internal ID
BDB062770
Molecular formula
C25H25ClF4N6O3
Molecular weight
568.959000
Exact mass
568.161279
XLogP
4.1500
TPSA
104.5400
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 4.60000000 nM
2 activity record(s) imported
InChIKey
VMGLHACLWFOJMH-XLIONFOSSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM50606283 (preferred) BDBM50606283 (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:BDBM50606283 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606283 Open - 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](O)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/BDB062770/BDB062770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062770/BDB062770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062770/BDB062770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062770/BDB062770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062770/BDB062770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606283 IC50 4.6 nM Very high DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606283 EC50 >2000 nM Low DOI: 10.7270/Q23B6472
PMID: 35653645 		1