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BDBM50366289

E3L054214
Internal ID: BDB054214
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054214/BDB054214.sdf
Basic Properties
Compound ID
E3L054214
Internal ID
BDB054214
Molecular formula
C31H39N7O2S
Molecular weight
573.767000
Exact mass
573.288594
XLogP
3.2579
TPSA
80.8000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 27000.00000000 nM
4 activity record(s) imported
InChIKey
KSDJEFBPBCSCLA-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
Aliases
BDBM50366289 (preferred) N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea (source_name) BDBM50366289 (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:BDBM50366289 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366289 Open - 10.1021/acs.jmedchem.8b00040; 10.1021/jm9508853 PMID: 29969259; 8667363
PubChem CID135747590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054214/BDB054214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054214/BDB054214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054214/BDB054214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054214/BDB054214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054214/BDB054214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366289 IC50 27000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366289 Kd 36000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366289 Kd 44000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366289 Kd 44000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1