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BDBM50330341

E3L052875
Internal ID: BDB052875
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052875/BDB052875.sdf
Basic Properties
Compound ID
E3L052875
Internal ID
BDB052875
Molecular formula
C30H46N4O4
Molecular weight
526.722000
Exact mass
526.351906
XLogP
3.8539
TPSA
127.3400
HBA / HBD
5 / 5
Rotatable bonds
14
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
MJLGUTZCFJYYLS-MCNYKVIWSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[C@H](C)c1ccccc1
Aliases
BDBM50330341 (preferred) (S)-N-((S)-1-((2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-ylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-3-phenylbutanamide (source_name) BDBM50330341 (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:BDBM50330341 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330341 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52945257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[C@H](C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052875/BDB052875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052875/BDB052875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052875/BDB052875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052875/BDB052875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052875/BDB052875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330341 IC50 11 nM High DOI: 10.1021/jm901885s
PMID: 20731374 		1