< Back to small molecule database

BDBM50366282

E3L054208
Internal ID: BDB054208
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054208/BDB054208.sdf
Basic Properties
Compound ID
E3L054208
Internal ID
BDB054208
Molecular formula
C30H39N7OS
Molecular weight
545.757000
Exact mass
545.293680
XLogP
3.9237
TPSA
80.3600
HBA / HBD
4 / 4
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 142000.00000000 nM
2 activity record(s) imported
InChIKey
DCSGGGDRUYCRAM-UHFFFAOYSA-N
SMILES
CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21
Aliases
BDBM50366282 (preferred) 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide (source_name) BDBM50366282 (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:BDBM50366282 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366282 Open - 10.1021/acs.jmedchem.8b00040 PMID: 29969259
PubChem CID137551963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=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/BDB054208/BDB054208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054208/BDB054208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054208/BDB054208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054208/BDB054208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054208/BDB054208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366282 IC50 142000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366282 Kd 219000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1