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BDBM50598956

E3L062331
Internal ID: BDB062331
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062331/BDB062331.sdf
Basic Properties
Compound ID
E3L062331
Internal ID
BDB062331
Molecular formula
C20H28N4O3
Molecular weight
372.469000
Exact mass
372.216141
XLogP
1.5522
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 453.00000000 nM
1 activity record(s) imported
InChIKey
WFDUZHSVPNCEPO-GOSISDBHSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ncccc21
Aliases
BDBM50598956 (preferred) (2R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)pyrrolo[3,2-b]pyridin-3-yl]methyl]morpholine-2-carboxamide (source_name) BDBM50598956 (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:BDBM50598956 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50598956 Open - 10.7270/Q2JS9VH0 PMID: 35939295
PubChem CID59494444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062331/BDB062331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062331/BDB062331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062331/BDB062331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062331/BDB062331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062331/BDB062331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50598956 IC50 453 nM Moderate DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1