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BDBM50508946

E3L058352
Internal ID: BDB058352
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058352/BDB058352.sdf
Basic Properties
Compound ID
E3L058352
Internal ID
BDB058352
Molecular formula
C24H23N7O3
Molecular weight
457.494000
Exact mass
457.186238
XLogP
2.7732
TPSA
116.8100
HBA / HBD
8 / 2
Rotatable bonds
0
Heavy atoms / rings
34 / 6
Activity summary
Kd unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
SHSPHEVQWJITSP-KROLTMCQSA-N
SMILES
N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3
Aliases
BDBM50508946 (preferred) BDBM50508946 (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:BDBM50508946 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508946 Open - 10.1021/acs.jmedchem.9b00716 PMID: 31361481
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058352/BDB058352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058352/BDB058352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058352/BDB058352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058352/BDB058352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058352/BDB058352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50508946 Kd 22 nM High DOI: 10.1021/acs.jmedchem.9b00716
PMID: 31361481 		1