< Back to small molecule database

BDBM50597105

E3L062303
Internal ID: BDB062303
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062303/BDB062303.sdf
Basic Properties
Compound ID
E3L062303
Internal ID
BDB062303
Molecular formula
C21H20ClN5O2
Molecular weight
409.877000
Exact mass
409.130553
XLogP
4.1736
TPSA
91.9700
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 214.00000000 nM
3 activity record(s) imported
InChIKey
OKPHKEBKWFZNHM-RYUDHWBXSA-N
SMILES
C[C@H]1C[C@H](C)Oc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM50597105 (preferred) 2-chloro-4-[[(2S,4S)-2,4,7-trimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50597105 (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:BDBM50597105 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597105 Open - 10.7270/Q2RJ4PKC; 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID146172017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C[C@H](C)Oc2c(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/BDB062303/BDB062303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062303/BDB062303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062303/BDB062303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062303/BDB062303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062303/BDB062303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597105 IC50 214 nM Moderate DOI: 10.7270/Q2RJ4PKC 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597105 IC50 2700 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597105 IC50 480 nM Moderate DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1