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May1 inhibitor 13a

E3L061408
Internal ID: BDB061408
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB061408/BDB061408.sdf
Basic Properties
Compound ID
E3L061408
Internal ID
BDB061408
Molecular formula
C34H40N4O8
Molecular weight
632.714000
Exact mass
632.284614
XLogP
2.2276
TPSA
197.1500
HBA / HBD
7 / 6
Rotatable bonds
18
Heavy atoms / rings
46 / 3
Activity summary
Ki unknown 19000.00000000 nM
1 activity record(s) imported
InChIKey
WNBSRRDTYWNYHA-DZUOILHNSA-N
SMILES
NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Aliases
BDBM50581791 (preferred) May1 inhibitor 13a (source_name) BDBM50581791 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50581791 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581791 Open - 10.1021/acs.jmedchem.0c02177 PMID: 34006103
PubChem CID10484164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061408/BDB061408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061408/BDB061408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061408/BDB061408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061408/BDB061408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061408/BDB061408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50581791 Ki 19000 nM Low DOI: 10.1021/acs.jmedchem.0c02177
PMID: 34006103 		1