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BDBM50597114

E3L062312
Internal ID: BDB062312
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062312/BDB062312.sdf
Basic Properties
Compound ID
E3L062312
Internal ID
BDB062312
Molecular formula
C22H22ClN5O2
Molecular weight
423.904000
Exact mass
423.146203
XLogP
4.4212
TPSA
91.9700
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
IACFBZCXKVSFRE-UHFFFAOYSA-N
SMILES
CC(C)C1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM50597114 (preferred) 2-Chloro-4-[(7-methyl-6-oxo-2-propan-2-yl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile (source_name) BDBM50597114 (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:BDBM50597114 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597114 Open - 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID146172082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062312/BDB062312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062312/BDB062312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062312/BDB062312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062312/BDB062312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062312/BDB062312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597114 IC50 3100 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1