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BDBM50283018

E3L050975
Internal ID: BDB050975
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050975/BDB050975.sdf
Basic Properties
Compound ID
E3L050975
Internal ID
BDB050975
Molecular formula
C29H45N3O4
Molecular weight
499.696000
Exact mass
499.341007
XLogP
2.9849
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
12
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
XLVKBPQKZJXGKJ-JSLVBRCRSA-N
SMILES
C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50283018 (preferred) (3S)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopent-4-en-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (source_name) BDBM50283018 (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:BDBM50283018 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50283018 Open - 10.1016/S0960-894X(01)80557-6
PubChem CID44304257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050975/BDB050975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050975/BDB050975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050975/BDB050975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050975/BDB050975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050975/BDB050975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50283018 IC50 12 nM High DOI: 10.1016/S0960-894X(01)80557-6 1