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BDBM50598960

E3L062335
Internal ID: BDB062335
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062335/BDB062335.sdf
Basic Properties
Compound ID
E3L062335
Internal ID
BDB062335
Molecular formula
C21H29N5O4
Molecular weight
415.494000
Exact mass
415.221954
XLogP
1.2618
TPSA
97.7200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3.10000000 nM
2 activity record(s) imported
InChIKey
AAWDDTXQRGJVFI-GOSISDBHSA-N
SMILES
COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
Aliases
BDBM50598960 (preferred) methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate (source_name) BDBM50598960 (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:BDBM50598960 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50598960 Open - 10.7270/Q2JS9VH0 PMID: 35939295
PubChem CID59494811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062335/BDB062335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062335/BDB062335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062335/BDB062335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062335/BDB062335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062335/BDB062335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50598960 IC50 19 nM High DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50598960 IC50 3.1 nM Very high DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1