< Back to small molecule database

BDBM582442

E3L029216
Internal ID: BDB029216
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029216/BDB029216.sdf
Basic Properties
Compound ID
E3L029216
Internal ID
BDB029216
Molecular formula
C31H32ClF3N8O4
Molecular weight
673.096000
Exact mass
672.218714
XLogP
3.6199
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
47 / 6
Activity summary
Kd unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
JYEGVTNDQFHOSV-LSDHHAIUSA-N
SMILES
C[C@H](C1CC1)N1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)c(F)n2)[C@@H](C)C1
Aliases
BDBM582442 (preferred) BDBM582442 (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:BDBM582442 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582442 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](C1CC1)N1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)c(F)n2)[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029216/BDB029216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029216/BDB029216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029216/BDB029216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029216/BDB029216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029216/BDB029216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582442 Kd 11 nM High DOI: 10.7270/Q22B92WK 1