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BDBM50597115

E3L062313
Internal ID: BDB062313
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062313/BDB062313.sdf
Basic Properties
Compound ID
E3L062313
Internal ID
BDB062313
Molecular formula
C23H22ClN5O2
Molecular weight
435.915000
Exact mass
435.146203
XLogP
4.5653
TPSA
91.9700
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 4300.00000000 nM
1 activity record(s) imported
InChIKey
GISKHXZSGACLCD-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C1CCC1)CCO2
Aliases
BDBM50597115 (preferred) 2-Chloro-4-[(2-cyclobutyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile (source_name) BDBM50597115 (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:BDBM50597115 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597115 Open - 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID146172059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C1CCC1)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062313/BDB062313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062313/BDB062313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062313/BDB062313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062313/BDB062313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062313/BDB062313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597115 IC50 4300 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1