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BDBM50281229

E3L050889
Internal ID: BDB050889
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050889/BDB050889.sdf
Basic Properties
Compound ID
E3L050889
Internal ID
BDB050889
Molecular formula
C30H44N6O6S
Molecular weight
616.785000
Exact mass
616.304304
XLogP
2.1286
TPSA
189.3000
HBA / HBD
7 / 7
Rotatable bonds
16
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
MNLZKJAZLIMKNX-GDWZEYGFSA-N
SMILES
CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Aliases
BDBM50281229 (preferred) N-[(2S)-1-[[(2S,3R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide (source_name) BDBM50281229 (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:BDBM50281229 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281229 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050889/BDB050889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050889/BDB050889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050889/BDB050889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050889/BDB050889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050889/BDB050889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281229 IC50 11 nM High DOI: 10.1016/S0960-894X(01)80755-1 1