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BDBM17946

E3L000253
Internal ID: BDB000253
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000253/BDB000253.sdf
Basic Properties
Compound ID
E3L000253
Internal ID
BDB000253
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 3.00000000 nM
2 activity record(s) imported
InChIKey
XZLFXZZCYRJLTI-RFIFNAJASA-N
SMILES
CCCCNC(=O)[C@H](C)CC(O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
Aliases
BDBM17946 (preferred) (2s,4s,5r,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctyl 1-Benzyl-1h-Indole-3-Carboxylate (source_name) BDBM17946 (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:BDBM17946 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17946 Open - 10.1016/S1074-5521(00)00134-4; 10.1016/j.ejmech.2011.03.035 PMID: 10903938; 21497958
PubChem CID16214832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)CC(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/BDB000253/BDB000253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000253/BDB000253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000253/BDB000253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000253/BDB000253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000253/BDB000253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17946 IC50 3 nM Very high DOI: 10.1016/j.ejmech.2011.03.035
PMID: 21497958 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM17946 IC50 3 nM Very high DOI: 10.1016/S1074-5521(00)00134-4
PMID: 10903938 		1