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BDBM50003175

E3L043176
Internal ID: BDB043176
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043176/BDB043176.sdf
Basic Properties
Compound ID
E3L043176
Internal ID
BDB043176
Molecular formula
C32H44N4O8
Molecular weight
612.724000
Exact mass
612.315914
XLogP
2.0535
TPSA
159.2900
HBA / HBD
9 / 4
Rotatable bonds
6
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
HITZLXHHRLNIJO-KYYACDKCSA-N
SMILES
O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)CO1
Aliases
BDBM50003175 (preferred) N-[(3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydroxy-10-(morpholin-4-ylmethyl)-4,8,14-trioxo-1,9-dioxa-5-azacyclotetradec-3-yl]-1H-indole-2-carboxamide (source_name) BDBM50003175 (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:BDBM50003175 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003175 Open - 10.1021/jm00099a004 PMID: 1433190
PubChem CID11758460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043176/BDB043176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043176/BDB043176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043176/BDB043176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043176/BDB043176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043176/BDB043176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003175 IC50 11 nM High DOI: 10.1021/jm00099a004
PMID: 1433190 		1