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BDBM536496

E3L023830
Internal ID: BDB023830
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023830/BDB023830.sdf
Basic Properties
Compound ID
E3L023830
Internal ID
BDB023830
Molecular formula
C31H33Cl2FN8O5
Molecular weight
687.560000
Exact mass
686.193500
XLogP
3.2522
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
47 / 6
Activity summary
Kd unknown 3.70000000 nM
1 activity record(s) imported
InChIKey
SFTGPJZKXBQVEB-INIZCTEOSA-N
SMILES
COCCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n5c(nc43)CCC5)c(Cl)c(F)n2)[C@@H](C)C1
Aliases
BDBM536496 (preferred) BDBM536496 (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:BDBM536496 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536496 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)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/BDB023830/BDB023830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023830/BDB023830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023830/BDB023830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023830/BDB023830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023830/BDB023830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536496 Kd 3.7 nM Very high DOI: 10.7270/Q2Z60S71 1