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BDBM50598964

E3L062339
Internal ID: BDB062339
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062339/BDB062339.sdf
Basic Properties
Compound ID
E3L062339
Internal ID
BDB062339
Molecular formula
C22H31N5O4
Molecular weight
429.521000
Exact mass
429.237604
XLogP
1.8228
TPSA
97.7200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
LKUGETCFXYSPQB-HNAYVOBHSA-N
SMILES
COC(=O)NCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
Aliases
BDBM50598964 (preferred) methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate (source_name) BDBM50598964 (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:BDBM50598964 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50598964 Open - 10.7270/Q2JS9VH0 PMID: 35939295
PubChem CID89939608 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)c2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062339/BDB062339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062339/BDB062339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062339/BDB062339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062339/BDB062339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062339/BDB062339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50598964 IC50 84 nM High DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1