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BDBM50391221

E3L054932
Internal ID: BDB054932
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054932/BDB054932.sdf
Basic Properties
Compound ID
E3L054932
Internal ID
BDB054932
Molecular formula
C27H35ClN6O4
Molecular weight
543.068000
Exact mass
542.240831
XLogP
3.6450
TPSA
100.1300
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 63.00000000 nM
2 activity record(s) imported
InChIKey
GPOLUVUMJCGZBW-HXUWFJFHSA-N
SMILES
CC(C)CCC(=O)N1CCN2c3ncc(Cl)c(n3)Nc3cc4c(c(c3)OCCOC[C@H]2C1)N(C)C(=O)CC4
Aliases
BDBM50391221 (preferred) BDBM50391221 (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:BDBM50391221 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391221 Open - 10.1021/jm9508853 PMID: 8667363
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCC(=O)N1CCN2c3ncc(Cl)c(n3)Nc3cc4c(c(c3)OCCOC[C@H]2C1)N(C)C(=O)CC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054932/BDB054932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054932/BDB054932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054932/BDB054932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054932/BDB054932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054932/BDB054932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50391221 IC50 3100 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50391221 IC50 63 nM High DOI: 10.1021/jm9508853
PMID: 8667363 		1