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BDBM50391220

E3L054931
Internal ID: BDB054931
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054931/BDB054931.sdf
Basic Properties
Compound ID
E3L054931
Internal ID
BDB054931
Molecular formula
C29H39ClN6O5
Molecular weight
587.121000
Exact mass
586.267046
XLogP
3.7095
TPSA
118.1500
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
VNXJYWPLEPTIHF-JOCHJYFZSA-N
SMILES
CC(C)CCC(=O)NCCCN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1COCCN1c1ncc(Cl)c(n1)N3
Aliases
BDBM50391220 (preferred) BDBM50391220 (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:BDBM50391220 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391220 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)NCCCN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1COCCN1c1ncc(Cl)c(n1)N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054931/BDB054931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054931/BDB054931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054931/BDB054931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054931/BDB054931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054931/BDB054931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50391220 IC50 7400 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50391220 IC50 46 nM High DOI: 10.1021/jm9508853
PMID: 8667363 		1