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BDBM50009912

E3L043621
Internal ID: BDB043621
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043621/BDB043621.sdf
Basic Properties
Compound ID
E3L043621
Internal ID
BDB043621
Molecular formula
C45H58N4O5
Molecular weight
734.982000
Exact mass
734.440721
XLogP
6.4058
TPSA
136.6300
HBA / HBD
5 / 5
Rotatable bonds
20
Heavy atoms / rings
54 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
MZEKVVJCMBYYLX-FUIUPQBUSA-N
SMILES
CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(C/C=C\CNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50009912 (preferred) (3S)-4-[[(Z)-6-acetamido-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-enoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide (source_name) BDBM50009912 (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:BDBM50009912 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009912 Open - 10.1021/jm00108a004 PMID: 1901910
PubChem CID44458537 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(C/C=C\CNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043621/BDB043621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043621/BDB043621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043621/BDB043621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043621/BDB043621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043621/BDB043621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009912 IC50 100 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1