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BDBM50283015

E3L050972
Internal ID: BDB050972
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050972/BDB050972.sdf
Basic Properties
Compound ID
E3L050972
Internal ID
BDB050972
Molecular formula
C30H48N4O7S
Molecular weight
608.802000
Exact mass
608.324371
XLogP
1.3296
TPSA
148.5100
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 101.00000000 nM
1 activity record(s) imported
InChIKey
SVIMUPSLLBQFMS-PFWSVGDOSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
Aliases
BDBM50283015 (preferred) (3S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxoethyl]-2-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (source_name) BDBM50283015 (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:BDBM50283015 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50283015 Open - 10.1016/S0960-894X(01)80557-6
PubChem CID44304033 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)CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050972/BDB050972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050972/BDB050972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050972/BDB050972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050972/BDB050972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050972/BDB050972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50283015 IC50 101 nM Moderate DOI: 10.1016/S0960-894X(01)80557-6 1