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BDBM50304639

E3L051562
Internal ID: BDB051562
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051562/BDB051562.sdf
Basic Properties
Compound ID
E3L051562
Internal ID
BDB051562
Molecular formula
C21H23IN6O3S
Molecular weight
566.425000
Exact mass
566.059708
XLogP
1.9050
TPSA
125.1900
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
WJGVCGYKHQZFKY-GRXQJBFDSA-N
SMILES
O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM50304639 (preferred) (2S,3S,4R,5R)-N-(cyclopropylmethyl)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide (source_name) BDBM50304639 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50304639 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304639 Open - 10.1021/acs.jmedchem.7b00805 PMID: 28799755
PubChem CID46226840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051562/BDB051562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051562/BDB051562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051562/BDB051562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051562/BDB051562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051562/BDB051562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50304639 Ki 1.8 nM Very high DOI: 10.1021/acs.jmedchem.7b00805
PMID: 28799755 		1