< Back to small molecule database

BDBM50538301

E3L059837
Internal ID: BDB059837
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059837/BDB059837.sdf
Basic Properties
Compound ID
E3L059837
Internal ID
BDB059837
Molecular formula
C16H18BrClN4O4S
Molecular weight
477.768000
Exact mass
475.992066
XLogP
3.2801
TPSA
113.3200
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
KXQTXSQWNIVQDX-UHFFFAOYSA-N
SMILES
CNC(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1
Aliases
BDBM50538301 (preferred) 4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide (source_name) BDBM50538301 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50538301 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538301 Open - 10.1021/acs.jmedchem.0c00224 PMID: 32223236
PubChem CID146019256 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059837/BDB059837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059837/BDB059837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059837/BDB059837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059837/BDB059837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059837/BDB059837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50538301 Kd 170 nM Moderate DOI: 10.1021/acs.jmedchem.0c00224
PMID: 32223236 		1