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BDBM50195786

E3L048205
Internal ID: BDB048205
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048205/BDB048205.sdf
Basic Properties
Compound ID
E3L048205
Internal ID
BDB048205
Molecular formula
C24H41N5O4
Molecular weight
463.623000
Exact mass
463.315855
XLogP
2.4718
TPSA
105.6800
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 2.60000000 nM
2 activity record(s) imported
InChIKey
NRMWBVITDRMGMC-MSOLQXFVSA-N
SMILES
COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)OC)C1
Aliases
BDBM50195786 (preferred) methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (source_name) BDBM50195786 (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:BDBM50195786 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195786 Open - 10.1021/acsmedchemlett.6b00251 PMID: 27774132
PubChem CID59625307 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(=O)OC)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048205/BDB048205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048205/BDB048205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048205/BDB048205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048205/BDB048205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048205/BDB048205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195786 IC50 2.6 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195786 IC50 5.2 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		1