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BDBM50382931

E3L054639
Internal ID: BDB054639
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054639/BDB054639.sdf
Basic Properties
Compound ID
E3L054639
Internal ID
BDB054639
Molecular formula
C24H28N8O
Molecular weight
444.543000
Exact mass
444.238608
XLogP
2.9410
TPSA
101.5900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 61000.00000000 nM
1 activity record(s) imported
InChIKey
VFBLFECRYNKCDV-LJQANCHMSA-N
SMILES
CC(=O)Nc1ccc(-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1N1CC[C@@H](N(C)C)C1
Aliases
BDBM50382931 (preferred) N-[4-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide (source_name) BDBM50382931 (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:BDBM50382931 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382931 Open - 10.1021/jm9508853 PMID: 8667363
PubChem CID137634100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1N1CC[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054639/BDB054639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054639/BDB054639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054639/BDB054639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054639/BDB054639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054639/BDB054639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50382931 IC50 61000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1