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BDBM536451

E3L023785
Internal ID: BDB023785
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023785/BDB023785.sdf
Basic Properties
Compound ID
E3L023785
Internal ID
BDB023785
Molecular formula
C28H24ClF3N6O5
Molecular weight
616.984000
Exact mass
616.144880
XLogP
3.1617
TPSA
144.7100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
Kd unknown 106.00000000 nM
1 activity record(s) imported
InChIKey
LHPSCRKAXVEHHI-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(-c2cn(CC(=O)Nc3cc(N4CCOCC4)c(F)cc3Cl)c3nc4n(c(=O)c23)CCC4)c(F)c(F)c1O
Aliases
BDBM536451 (preferred) BDBM536451 (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:BDBM536451 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536451 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(N4CCOCC4)c(F)cc3Cl)c3nc4n(c(=O)c23)CCC4)c(F)c(F)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023785/BDB023785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023785/BDB023785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023785/BDB023785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023785/BDB023785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023785/BDB023785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536451 Kd 106 nM Moderate DOI: 10.7270/Q2Z60S71 1