< Back to small molecule database

BDBM582376

E3L029150
Internal ID: BDB029150
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029150/BDB029150.sdf
Basic Properties
Compound ID
E3L029150
Internal ID
BDB029150
Molecular formula
C27H22Cl2F5N7O5
Molecular weight
690.413000
Exact mass
689.097963
XLogP
3.8780
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
46 / 5
Activity summary
Kd unknown 286.00000000 nM
1 activity record(s) imported
InChIKey
BNIIKOWHELKBKH-ZBFHGGJFSA-N
SMILES
CO[C@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C(F)(F)F)nc43)c(Cl)c(F)n2)C[C@H]1F
Aliases
BDBM582376 (preferred) BDBM582376 (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:BDBM582376 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582376 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C(F)(F)F)nc43)c(Cl)c(F)n2)C[C@H]1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029150/BDB029150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029150/BDB029150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029150/BDB029150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029150/BDB029150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029150/BDB029150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582376 Kd 286 nM Moderate DOI: 10.7270/Q22B92WK 1