< Back to small molecule database

BDBM582440

E3L029214
Internal ID: BDB029214
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029214/BDB029214.sdf
Basic Properties
Compound ID
E3L029214
Internal ID
BDB029214
Molecular formula
C29H28ClF5N8O4
Molecular weight
683.038000
Exact mass
682.184220
XLogP
3.6347
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
47 / 5
Activity summary
Kd unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
HSKWFXAYZWEAQS-AWEZNQCLSA-N
SMILES
C[C@H]1CN(CCC(F)(F)F)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582440 (preferred) BDBM582440 (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:BDBM582440 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582440 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(CCC(F)(F)F)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029214/BDB029214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029214/BDB029214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029214/BDB029214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029214/BDB029214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029214/BDB029214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582440 Kd 54 nM High DOI: 10.7270/Q22B92WK 1