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BDBM50508945

E3L058351
Internal ID: BDB058351
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058351/BDB058351.sdf
Basic Properties
Compound ID
E3L058351
Internal ID
BDB058351
Molecular formula
C24H27N7O2
Molecular weight
445.527000
Exact mass
445.222623
XLogP
3.6410
TPSA
98.7900
HBA / HBD
7 / 1
Rotatable bonds
0
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
NREYYLHVEKNZSU-OAHLLOKOSA-N
SMILES
C[C@@H]1CCCCN(C)c2cc(n3ncc(C#N)c3n2)Nc2cc3c(c(c2)O1)N(C)C(=O)CC3
Aliases
BDBM50508945 (preferred) (16R)-11,16,20-trimethyl-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) BDBM50508945 (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:BDBM50508945 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508945 Open - 10.1021/acs.jmedchem.9b00716 PMID: 31361481
PubChem CID155519879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCCCN(C)c2cc(n3ncc(C#N)c3n2)Nc2cc3c(c(c2)O1)N(C)C(=O)CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058351/BDB058351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058351/BDB058351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058351/BDB058351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058351/BDB058351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058351/BDB058351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50508945 IC50 25 nM High DOI: 10.1021/acs.jmedchem.9b00716
PMID: 31361481 		1