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BDBM50598965

E3L062340
Internal ID: BDB062340
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062340/BDB062340.sdf
Basic Properties
Compound ID
E3L062340
Internal ID
BDB062340
Molecular formula
C21H30N6O4
Molecular weight
430.509000
Exact mass
430.232853
XLogP
1.2178
TPSA
110.6100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1.70000000 nM
2 activity record(s) imported
InChIKey
UMHNECZGRKOOCF-RHSMWYFYSA-N
SMILES
COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccnc21
Aliases
BDBM50598965 (preferred) methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate (source_name) BDBM50598965 (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:BDBM50598965 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50598965 Open - 10.7270/Q2JS9VH0 PMID: 35939295
PubChem CID118313714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062340/BDB062340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062340/BDB062340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062340/BDB062340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062340/BDB062340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062340/BDB062340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50598965 IC50 6.5 nM Very high DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50598965 IC50 1.7 nM Very high DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1