< Back to small molecule database

US20240327385, Example 12

E3L034635
Internal ID: BDB034635
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034635/BDB034635.sdf
Basic Properties
Compound ID
E3L034635
Internal ID
BDB034635
Molecular formula
C27H41N5O3
Molecular weight
483.657000
Exact mass
483.320940
XLogP
2.8585
TPSA
86.8000
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
VMOWUZCXEBINHJ-UHFFFAOYSA-N
SMILES
CC(C)CN(C(=O)c1ncc(C2CC2)cc1NC1CCC1)C1CNCC(C(=O)N2CCOCC2)C1
Aliases
BDBM698955 (preferred) US20240327385, Example 12 (source_name) BDBM698955 (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:BDBM698955 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698955 Open - 10.7270/Q24X5D8M
PubChem CID172179973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(C(=O)c1ncc(C2CC2)cc1NC1CCC1)C1CNCC(C(=O)N2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034635/BDB034635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034635/BDB034635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034635/BDB034635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034635/BDB034635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034635/BDB034635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698955 IC50 1.9 nM Very high DOI: 10.7270/Q24X5D8M 1