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BDBM50055908

E3L045044
Internal ID: BDB045044
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045044/BDB045044.sdf
Basic Properties
Compound ID
E3L045044
Internal ID
BDB045044
Molecular formula
C29H34N4O6
Molecular weight
534.613000
Exact mass
534.247835
XLogP
2.8318
TPSA
131.0000
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
39 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
IZIUZEPBXLRZLW-JOCHJYFZSA-N
SMILES
[H]/N=C(/NC(=O)Cc1ccc(OC)c(OC)c1)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(OC)c(OC)c1
Aliases
BDBM50055908 (preferred) N-(3,4-Dimethoxybenzyl)-Nalpha-{n-[(3,4-Dimethoxyphenyl)acetyl]carbamimidoyl}-D-Phenylalaninamide (source_name) BDBM50055908 (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:BDBM50055908 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055908 Open - 10.1016/j.bmcl.2014.07.054 PMID: 25086681
PubChem CID76871908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [H]/N=C(/NC(=O)Cc1ccc(OC)c(OC)c1)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(OC)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045044/BDB045044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045044/BDB045044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045044/BDB045044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045044/BDB045044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045044/BDB045044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50055908 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2014.07.054
PMID: 25086681 		1