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BDBM50005441

E3L043301
Internal ID: BDB043301
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043301/BDB043301.sdf
Basic Properties
Compound ID
E3L043301
Internal ID
BDB043301
Molecular formula
C45H54N4O4
Molecular weight
714.951000
Exact mass
714.414506
XLogP
7.3930
TPSA
119.5600
HBA / HBD
5 / 5
Rotatable bonds
18
Heavy atoms / rings
53 / 5
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
ODZLAERBESNOMU-UUJWRJEYSA-N
SMILES
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)Nc1ccccc1
Aliases
BDBM50005441 (preferred) (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (source_name) BDBM50005441 (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:BDBM50005441 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005441 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043301/BDB043301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043301/BDB043301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043301/BDB043301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043301/BDB043301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043301/BDB043301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005441 IC50 310 nM Moderate DOI: 10.1021/jm00084a008
PMID: 1552498 		1