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BDBM536495

E3L023829
Internal ID: BDB023829
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023829/BDB023829.sdf
Basic Properties
Compound ID
E3L023829
Internal ID
BDB023829
Molecular formula
C27H24Cl2FN7O4
Molecular weight
600.438000
Exact mass
599.125086
XLogP
3.6955
TPSA
148.3700
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
BJZKQPOYFARQTQ-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(-c2cn(CC(=O)Nc3cc(N4CCCC4)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)cc(Cl)c1O
Aliases
BDBM536495 (preferred) BDBM536495 (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:BDBM536495 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536495 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(-c2cn(CC(=O)Nc3cc(N4CCCC4)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023829/BDB023829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023829/BDB023829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023829/BDB023829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023829/BDB023829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023829/BDB023829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536495 Kd 15 nM High DOI: 10.7270/Q2Z60S71 1