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BDBM98677

E3L004379
Internal ID: BDB004379
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB004379/BDB004379.sdf
Basic Properties
Compound ID
E3L004379
Internal ID
BDB004379
Molecular formula
C25H40N4O3
Molecular weight
444.620000
Exact mass
444.310041
XLogP
3.1034
TPSA
83.5600
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
FCXMKGICWADYMY-VWPQPMDRSA-N
SMILES
CCOC[C@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1)C(C)C
Aliases
BDBM98677 (preferred) (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-3-methylbutan-2-yl]-5-N-(5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide (source_name) BDBM98677 (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:BDBM98677 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM98677 Open - 10.7270/Q27P8X1B
PubChem CID25143504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC[C@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004379/BDB004379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004379/BDB004379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004379/BDB004379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004379/BDB004379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004379/BDB004379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM98677 IC50 0.9 nM Very high DOI: 10.7270/Q27P8X1B 1