< Back to small molecule database

BDBM536436

E3L023770
Internal ID: BDB023770
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023770/BDB023770.sdf
Basic Properties
Compound ID
E3L023770
Internal ID
BDB023770
Molecular formula
C30H31ClF2N8O5
Molecular weight
657.078000
Exact mass
656.207400
XLogP
2.7299
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
46 / 6
Activity summary
Kd unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
LXQXYSLCWUTIID-AWEZNQCLSA-N
SMILES
COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)c1F
Aliases
BDBM536436 (preferred) BDBM536436 (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:BDBM536436 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536436 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023770/BDB023770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023770/BDB023770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023770/BDB023770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023770/BDB023770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023770/BDB023770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536436 Kd 34 nM High DOI: 10.7270/Q2Z60S71 1