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BDBM582356

E3L029131
Internal ID: BDB029131
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029131/BDB029131.sdf
Basic Properties
Compound ID
E3L029131
Internal ID
BDB029131
Molecular formula
C30H33ClF2N8O4
Molecular weight
643.095000
Exact mass
642.228136
XLogP
3.4808
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
45 / 5
Activity summary
Kd unknown 159.00000000 nM
1 activity record(s) imported
InChIKey
YFNZQZBRONBUCK-UHFFFAOYSA-N
SMILES
CN1C(C)(C)CN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)CC1(C)C
Aliases
BDBM582356 (preferred) BDBM582356 (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:BDBM582356 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582356 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(C)(C)CN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)CC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029131/BDB029131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029131/BDB029131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029131/BDB029131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029131/BDB029131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029131/BDB029131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582356 Kd 159 nM Moderate DOI: 10.7270/Q22B92WK 1