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BDBM50508938

E3L058348
Internal ID: BDB058348
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058348/BDB058348.sdf
Basic Properties
Compound ID
E3L058348
Internal ID
BDB058348
Molecular formula
C28H27N3O3
Molecular weight
453.542000
Exact mass
453.205242
XLogP
6.0482
TPSA
80.1400
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
YQKMXWUAKZDDLP-UHFFFAOYSA-N
SMILES
Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
Aliases
BDBM50508938 (preferred) 3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid (source_name) BDBM50508938 (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:BDBM50508938 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508938 Open - 10.1021/acs.jmedchem.9b00716 PMID: 31361481
PubChem CID49830849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058348/BDB058348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058348/BDB058348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058348/BDB058348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058348/BDB058348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058348/BDB058348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50508938 Kd 480 nM Moderate DOI: 10.1021/acs.jmedchem.9b00716
PMID: 31361481 		1