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BDBM50508944

E3L058350
Internal ID: BDB058350
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058350/BDB058350.sdf
Basic Properties
Compound ID
E3L058350
Internal ID
BDB058350
Molecular formula
C23H25N7O2
Molecular weight
431.500000
Exact mass
431.206973
XLogP
3.2525
TPSA
98.7900
HBA / HBD
7 / 1
Rotatable bonds
0
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
PTSXSYLZIAGVNX-UHFFFAOYSA-N
SMILES
CN1CCCCCOc2cc(cc3c2N(C)C(=O)CC3)Nc2cc1nc1c(C#N)cnn21
Aliases
BDBM50508944 (preferred) 11,20-Dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile (source_name) BDBM50508944 (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:BDBM50508944 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508944 Open - 10.1021/acs.jmedchem.9b00716 PMID: 31361481
PubChem CID155540902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCCCOc2cc(cc3c2N(C)C(=O)CC3)Nc2cc1nc1c(C#N)cnn21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058350/BDB058350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058350/BDB058350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058350/BDB058350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058350/BDB058350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058350/BDB058350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50508944 IC50 190 nM Moderate DOI: 10.1021/acs.jmedchem.9b00716
PMID: 31361481 		1