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BDBM50195785

E3L048204
Internal ID: BDB048204
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048204/BDB048204.sdf
Basic Properties
Compound ID
E3L048204
Internal ID
BDB048204
Molecular formula
C23H40N6O3
Molecular weight
448.612000
Exact mass
448.316189
XLogP
1.7841
TPSA
122.4700
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
32 / 2
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
UDGOQNBHRYYFSR-SJORKVTESA-N
SMILES
COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(N)=O)C1
Aliases
BDBM50195785 (preferred) 2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (source_name) BDBM50195785 (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:BDBM50195785 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195785 Open - 10.1021/acsmedchemlett.6b00251 PMID: 27774132
PubChem CID59625209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(N)=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048204/BDB048204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048204/BDB048204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048204/BDB048204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048204/BDB048204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048204/BDB048204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195785 IC50 1.4 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195785 IC50 4.5 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		1