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BDBM50260534

E3L050196
Internal ID: BDB050196
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB050196/BDB050196.sdf
Basic Properties
Compound ID
E3L050196
Internal ID
BDB050196
Molecular formula
C15H9BrN2O6S2
Molecular weight
457.283000
Exact mass
455.908540
XLogP
1.9005
TPSA
124.0100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 129000.00000000 nM
5 activity record(s) imported
InChIKey
QGNRETMYLHRUBB-KHPPLWFESA-N
SMILES
O=C(O)CC(C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S
Aliases
BDBM50260534 (preferred) BDBM50260534 (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:BDBM50260534 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260534 Open - 10.1016/j.bmc.2017.07.037; 10.1021/acs.jmedchem.7b00313; 10.1021/acs.jmedchem.8b00040; 10.1021/acs.jmedchem.9b01618 PMID: 28760529; 28471657; 29969259; 31895575
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050196/BDB050196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050196/BDB050196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050196/BDB050196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050196/BDB050196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050196/BDB050196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50260534 IC50 212000 nM Low DOI: 10.1016/j.bmc.2017.07.037
PMID: 28760529 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50260534 Kd 129000 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50260534 Kd 138000 nM Low DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50260534 Kd 129000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50260534 Kd 129000 nM Low DOI: 10.1016/j.bmc.2017.07.037
PMID: 28760529 		1