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BDBM50601200

E3L062389
Internal ID: BDB062389
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB062389/BDB062389.sdf
Basic Properties
Compound ID
E3L062389
Internal ID
BDB062389
Molecular formula
C22H30N4O4
Molecular weight
414.506000
Exact mass
414.226705
XLogP
1.8668
TPSA
84.8300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
NIPWZZBPFRFZBX-UHFFFAOYSA-N
SMILES
COC(=O)NCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
Aliases
BDBM50601200 (preferred) methyl N-[3-[3-[[cyclopropyl(morpholine-2-carbonyl)amino]methyl]indol-1-yl]propyl]carbamate (source_name) BDBM50601200 (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:BDBM50601200 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601200 Open - 10.7270/Q28K7F4S PMID: 35978678
PubChem CID59494166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062389/BDB062389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062389/BDB062389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062389/BDB062389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062389/BDB062389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062389/BDB062389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50601200 IC50 1.4 nM Very high DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1