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BDBM50366285

E3L054211
Internal ID: BDB054211
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054211/BDB054211.sdf
Basic Properties
Compound ID
E3L054211
Internal ID
BDB054211
Molecular formula
C28H34N6O2S
Molecular weight
518.687000
Exact mass
518.246395
XLogP
3.5721
TPSA
77.5600
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 80000.00000000 nM
2 activity record(s) imported
InChIKey
BHDWOYPWRVTSPF-UHFFFAOYSA-N
SMILES
COC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21
Aliases
BDBM50366285 (preferred) methyl 2-[6-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-3-[(4-methylpiperazin-1-yl)methyl]indol-1-yl]acetate (source_name) BDBM50366285 (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:BDBM50366285 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366285 Open - 10.1021/acs.jmedchem.8b00040 PMID: 29969259
PubChem CID145959063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054211/BDB054211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054211/BDB054211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054211/BDB054211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054211/BDB054211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054211/BDB054211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366285 IC50 80000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366285 Kd 191000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1