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BDBM522206

E3L022209
Internal ID: BDB022209
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022209/BDB022209.sdf
Basic Properties
Compound ID
E3L022209
Internal ID
BDB022209
Molecular formula
C20H18ClN5O2
Molecular weight
395.850000
Exact mass
395.114902
XLogP
3.1374
TPSA
102.9700
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 427.00000000 nM
2 activity record(s) imported
InChIKey
IHIRVVVOHNLINV-JOCQHMNTSA-N
SMILES
Cn1c(=O)cc(N[C@H]2C[C@H](O)C2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM522206 (preferred) BDBM522206 (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:BDBM522206 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522206 Open - 10.7270/Q2320024
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)cc(N[C@H]2C[C@H](O)C2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022209/BDB022209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022209/BDB022209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022209/BDB022209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022209/BDB022209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022209/BDB022209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522206 IC50 427 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM522206 IC50 537 nM Moderate DOI: 10.7270/Q2320024 1