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BDBM50597102

E3L062300
Internal ID: BDB062300
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062300/BDB062300.sdf
Basic Properties
Compound ID
E3L062300
Internal ID
BDB062300
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 129.00000000 nM
3 activity record(s) imported
InChIKey
BQTQTNBOKMCWAJ-NSHDSACASA-N
SMILES
C[C@H]1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM50597102 (preferred) 2-chloro-4-[[(2S)-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) BDBM50597102 (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:BDBM50597102 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597102 Open - 10.7270/Q2RJ4PKC; 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID146171979 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/BDB062300/BDB062300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062300/BDB062300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062300/BDB062300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062300/BDB062300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062300/BDB062300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597102 IC50 130 nM Moderate DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597102 IC50 2100 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597102 IC50 129 nM Moderate DOI: 10.7270/Q2RJ4PKC 1