< Back to small molecule database

BDBM50520224

E3L059016
Internal ID: BDB059016
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059016/BDB059016.sdf
Basic Properties
Compound ID
E3L059016
Internal ID
BDB059016
Molecular formula
C24H26BrFN6O2
Molecular weight
529.414000
Exact mass
528.128464
XLogP
4.5693
TPSA
91.4100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 7720.00000000 nM
1 activity record(s) imported
InChIKey
COOFOPYBYKSGCV-GASCZTMLSA-N
SMILES
COc1ccc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)cc1NC(=O)c1cccc(Br)c1
Aliases
BDBM50520224 (preferred) 3-bromo-N-[5-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]benzamide (source_name) BDBM50520224 (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:BDBM50520224 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520224 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155549668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)cc1NC(=O)c1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059016/BDB059016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059016/BDB059016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059016/BDB059016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059016/BDB059016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059016/BDB059016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520224 IC50 7720 nM Low DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1