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BDBM50606297

E3L062783
Internal ID: BDB062783
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062783/BDB062783.sdf
Basic Properties
Compound ID
E3L062783
Internal ID
BDB062783
Molecular formula
C26H29ClF2N6O2
Molecular weight
531.007000
Exact mass
530.200858
XLogP
5.1800
TPSA
84.3100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
BBIACINZYUBHFF-PEBXRYMYSA-N
SMILES
C[C@@H]1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
Aliases
BDBM50606297 (preferred) (2S)-10-[[5-chloro-2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (source_name) BDBM50606297 (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:BDBM50606297 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606297 Open - 10.7270/Q23B6472 PMID: 35653645
PubChem CID156276781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCCN(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/BDB062783/BDB062783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062783/BDB062783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062783/BDB062783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062783/BDB062783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062783/BDB062783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606297 IC50 25 nM High DOI: 10.7270/Q23B6472
PMID: 35653645 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50606297 EC50 33 nM High DOI: 10.7270/Q23B6472
PMID: 35653645 		1