< Back to small molecule database

BDBM50597101

E3L062299
Internal ID: BDB062299
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062299/BDB062299.sdf
Basic Properties
Compound ID
E3L062299
Internal ID
BDB062299
Molecular formula
C20H18ClN5O2
Molecular weight
395.850000
Exact mass
395.114902
XLogP
3.7851
TPSA
91.9700
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1072.00000000 nM
3 activity record(s) imported
InChIKey
BQTQTNBOKMCWAJ-LLVKDONJSA-N
SMILES
C[C@@H]1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM50597101 (preferred) 2-chloro-4-[[(2R)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50597101 (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:BDBM50597101 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597101 Open - 10.7270/Q2RJ4PKC; 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID146188986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCOc2c(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/BDB062299/BDB062299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062299/BDB062299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062299/BDB062299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062299/BDB062299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062299/BDB062299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597101 IC50 1100 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597101 IC50 5500 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597101 IC50 1072 nM Low DOI: 10.7270/Q2RJ4PKC 1