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BDBM50022621

E3L044207
Internal ID: BDB044207
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044207/BDB044207.sdf
Basic Properties
Compound ID
E3L044207
Internal ID
BDB044207
Molecular formula
C35H43N5O6
Molecular weight
629.758000
Exact mass
629.321334
XLogP
3.4021
TPSA
165.6700
HBA / HBD
7 / 6
Rotatable bonds
16
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 6400.00000000 nM
1 activity record(s) imported
InChIKey
WRZHRSLTVLZDMT-YDPTYEFTSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO
Aliases
BDBM50022621 (preferred) {1-[1-(2,4-Dihydroxy-1-isobutyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester (source_name) BDBM50022621 (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:BDBM50022621 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022621 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID13420933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044207/BDB044207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044207/BDB044207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044207/BDB044207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044207/BDB044207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044207/BDB044207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022621 IC50 6400 nM Low DOI: 10.1021/jm00120a005
PMID: 3143009 		1