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BDBM50009872

E3L043581
Internal ID: BDB043581
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043581/BDB043581.sdf
Basic Properties
Compound ID
E3L043581
Internal ID
BDB043581
Molecular formula
C45H60N4O5
Molecular weight
736.998000
Exact mass
736.456371
XLogP
6.6298
TPSA
136.6300
HBA / HBD
5 / 5
Rotatable bonds
21
Heavy atoms / rings
54 / 4
Activity summary
IC50 unknown 6.20000000 nM
2 activity record(s) imported
InChIKey
YLPLWODRIWJPGJ-VDDYOABDSA-N
SMILES
CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50009872 (preferred) (3S)-4-[[6-acetamido-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide (source_name) BDBM50009872 (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:BDBM50009872 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009872 Open - 10.1021/jm00108a004 PMID: 1901910
PubChem CID44458620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043581/BDB043581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043581/BDB043581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043581/BDB043581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043581/BDB043581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043581/BDB043581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009872 IC50 6.2 nM Very high DOI: 10.1021/jm00108a004
PMID: 1901910 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009872 IC50 36 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1