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BDBM98687

E3L004389
Internal ID: BDB004389
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB004389/BDB004389.sdf
Basic Properties
Compound ID
E3L004389
Internal ID
BDB004389
Molecular formula
C30H52N4O6
Molecular weight
564.768000
Exact mass
564.388685
XLogP
2.7191
TPSA
133.2500
HBA / HBD
8 / 4
Rotatable bonds
16
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
PAIMMCIYMXYNIS-KEHCTXMOSA-N
SMILES
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OCCCO)c(C(C)C)cn2)[C@@H]1O
Aliases
BDBM98687 (preferred) BDBM98687 (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:BDBM98687 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM98687 Open - 10.7270/Q27P8X1B
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OCCCO)c(C(C)C)cn2)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004389/BDB004389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004389/BDB004389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004389/BDB004389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004389/BDB004389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004389/BDB004389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM98687 IC50 6 nM Very high DOI: 10.7270/Q27P8X1B 1