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BDBM50014120

E3L043841
Internal ID: BDB043841
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043841/BDB043841.sdf
Basic Properties
Compound ID
E3L043841
Internal ID
BDB043841
Molecular formula
C41H57N7O7
Molecular weight
759.949000
Exact mass
759.431947
XLogP
4.8469
TPSA
219.7500
HBA / HBD
9 / 9
Rotatable bonds
18
Heavy atoms / rings
55 / 4
Activity summary
IC50 unknown 210.00000000 nM
2 activity record(s) imported
InChIKey
ALSYJJFZCQUPBF-RKDYDCNISA-N
SMILES
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OC(C)(C)C)c(=O)[nH]c(Cc2ccccc2)c1O
Aliases
BDBM50014120 (preferred) (1-{5-Amino-1-[2-(1H-indol-3-yl)-1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-pentyl}-3-benzyl-2,5,9-trioxo-[1,4]diazonan-6-yl)-carbamic acid tert-butyl ester (source_name) BDBM50014120 (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:BDBM50014120 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014120 Open - 10.1021/jm00171a033 PMID: 2202828
PubChem CID91928876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OC(C)(C)C)c(=O)[nH]c(Cc2ccccc2)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043841/BDB043841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043841/BDB043841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043841/BDB043841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043841/BDB043841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043841/BDB043841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014120 IC50 8500 nM Low DOI: 10.1021/jm00171a033
PMID: 2202828 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014120 IC50 210 nM Moderate DOI: 10.1021/jm00171a033
PMID: 2202828 		1