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BDBM50330344

E3L052878
Internal ID: BDB052878
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052878/BDB052878.sdf
Basic Properties
Compound ID
E3L052878
Internal ID
BDB052878
Molecular formula
C30H41N3O4
Molecular weight
507.675000
Exact mass
507.309707
XLogP
4.5033
TPSA
106.5800
HBA / HBD
5 / 3
Rotatable bonds
14
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
XZLFXZZCYRJLTI-IPPITQEFSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
Aliases
BDBM50330344 (preferred) (2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate (source_name) BDBM50330344 (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:BDBM50330344 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330344 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52949577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052878/BDB052878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052878/BDB052878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052878/BDB052878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052878/BDB052878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052878/BDB052878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330344 IC50 1 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1