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BDBM50022633

E3L044217
Internal ID: BDB044217
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044217/BDB044217.sdf
Basic Properties
Compound ID
E3L044217
Internal ID
BDB044217
Molecular formula
C33H55N3O7
Molecular weight
605.817000
Exact mass
605.404001
XLogP
4.1064
TPSA
146.2200
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
43 / 2
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
WFUFILWJHBEQLW-VFFRCKCKSA-N
SMILES
CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50022633 (preferred) [1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-3-methyl-butylcarbamoyl]-2-(4-methoxy-phenyl)-ethyl]-carbamic acid ethyl ester (source_name) BDBM50022633 (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:BDBM50022633 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022633 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044217/BDB044217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044217/BDB044217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044217/BDB044217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044217/BDB044217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044217/BDB044217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022633 IC50 0.2 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1