< Back to small molecule database

BDBM50366281

E3L054207
Internal ID: BDB054207
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054207/BDB054207.sdf
Basic Properties
Compound ID
E3L054207
Internal ID
BDB054207
Molecular formula
C23H23N5O3S
Molecular weight
449.536000
Exact mass
449.152161
XLogP
2.8525
TPSA
111.1800
HBA / HBD
3 / 5
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 170000.00000000 nM
1 activity record(s) imported
InChIKey
GOWQIHZCRGJRIM-UHFFFAOYSA-N
SMILES
O=C(O)CNC(=O)Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21
Aliases
BDBM50366281 (preferred) 2-[[2-[6-[2-(1H-indol-3-yl)ethylcarbamothioylamino]indol-1-yl]acetyl]amino]acetic acid (source_name) BDBM50366281 (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:BDBM50366281 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366281 Open - 10.1021/acs.jmedchem.8b00040 PMID: 29969259
PubChem CID145971457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CNC(=O)Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054207/BDB054207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054207/BDB054207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054207/BDB054207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054207/BDB054207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054207/BDB054207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366281 IC50 170000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1