< Back to small molecule database

BDBM50022607

E3L044193
Internal ID: BDB044193
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044193/BDB044193.sdf
Basic Properties
Compound ID
E3L044193
Internal ID
BDB044193
Molecular formula
C35H55N5O7
Molecular weight
657.853000
Exact mass
657.410149
XLogP
3.8047
TPSA
174.9000
HBA / HBD
8 / 6
Rotatable bonds
16
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
IHXQKCRTBPLHBR-STVCLKQXSA-N
SMILES
COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Aliases
BDBM50022607 (preferred) [1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-(4-methoxy-phenyl)-ethyl]-carbamic acid tert-butyl ester (source_name) BDBM50022607 (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:BDBM50022607 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022607 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044193/BDB044193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044193/BDB044193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044193/BDB044193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044193/BDB044193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044193/BDB044193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022607 IC50 1 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1