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BDBM50366286

E3L054212
Internal ID: BDB054212
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054212/BDB054212.sdf
Basic Properties
Compound ID
E3L054212
Internal ID
BDB054212
Molecular formula
C29H35N7O3S
Molecular weight
561.712000
Exact mass
561.252209
XLogP
2.5999
TPSA
117.6600
HBA / HBD
5 / 5
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 112000.00000000 nM
2 activity record(s) imported
InChIKey
KMLZFEATWIVHLH-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2cn(CC(=O)NCC(=O)O)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
Aliases
BDBM50366286 (preferred) 2-[[2-[6-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-3-[(4-methylpiperazin-1-yl)methyl]indol-1-yl]acetyl]amino]acetic acid (source_name) BDBM50366286 (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:BDBM50366286 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366286 Open - 10.1021/acs.jmedchem.8b00040 PMID: 29969259
PubChem CID145953045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2cn(CC(=O)NCC(=O)O)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054212/BDB054212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054212/BDB054212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054212/BDB054212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054212/BDB054212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054212/BDB054212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366286 IC50 112000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366286 Kd 226000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1