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BDBM98689

E3L004390
Internal ID: BDB004390
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB004390/BDB004390.sdf
Basic Properties
Compound ID
E3L004390
Internal ID
BDB004390
Molecular formula
C27H42N4O5
Molecular weight
502.656000
Exact mass
502.315520
XLogP
2.2269
TPSA
113.0200
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
JUKBPBNCVSYTFC-OAUDRNOASA-N
SMILES
COC[C@H]1CC[C@H](NC(=O)[C@@H]2CNC[C@H](C(=O)N(c3cc(OC)c(C(C)C)cn3)C3CC3)[C@@H]2O)CC1
Aliases
BDBM98689 (preferred) BDBM98689 (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:BDBM98689 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM98689 Open - 10.7270/Q27P8X1B
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H]1CC[C@H](NC(=O)[C@@H]2CNC[C@H](C(=O)N(c3cc(OC)c(C(C)C)cn3)C3CC3)[C@@H]2O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004390/BDB004390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004390/BDB004390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004390/BDB004390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004390/BDB004390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004390/BDB004390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM98689 IC50 9 nM Very high DOI: 10.7270/Q27P8X1B 1