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BDBM50009876

E3L043585
Internal ID: BDB043585
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043585/BDB043585.sdf
Basic Properties
Compound ID
E3L043585
Internal ID
BDB043585
Molecular formula
C47H60N4O4
Molecular weight
745.021000
Exact mass
744.461456
XLogP
7.9954
TPSA
112.4600
HBA / HBD
4 / 4
Rotatable bonds
21
Heavy atoms / rings
55 / 5
Activity summary
IC50 unknown 87.00000000 nM
2 activity record(s) imported
InChIKey
AMFUCDYNIZIDTP-HQBNBSFASA-N
SMILES
CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCn1cccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50009876 (preferred) (3S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-6-pyrrol-1-ylhexanoyl]amino]heptanamide (source_name) BDBM50009876 (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:BDBM50009876 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009876 Open - 10.1021/jm00108a004 PMID: 1901910
PubChem CID44458713 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(CCCCn1cccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043585/BDB043585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043585/BDB043585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043585/BDB043585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043585/BDB043585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043585/BDB043585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009876 IC50 87 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009876 IC50 144 nM Moderate DOI: 10.1021/jm00108a004
PMID: 1901910 		1