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BDBM536460

E3L023794
Internal ID: BDB023794
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023794/BDB023794.sdf
Basic Properties
Compound ID
E3L023794
Internal ID
BDB023794
Molecular formula
C33H34ClF3N8O4
Molecular weight
699.134000
Exact mass
698.234364
XLogP
4.0291
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
49 / 7
Activity summary
Kd unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
QYEDKWNBQRHZBN-JKSUJKDBSA-N
SMILES
C[C@H](C1CC1)N1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n5c(nc43)CCC5)c(Cl)c(F)n2)[C@@H](C)C1
Aliases
BDBM536460 (preferred) BDBM536460 (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:BDBM536460 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536460 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](C1CC1)N1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n5c(nc43)CCC5)c(Cl)c(F)n2)[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023794/BDB023794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023794/BDB023794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023794/BDB023794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023794/BDB023794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023794/BDB023794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536460 Kd 35 nM High DOI: 10.7270/Q2Z60S71 1