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BDBM50022630

E3L044214
Internal ID: BDB044214
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044214/BDB044214.sdf
Basic Properties
Compound ID
E3L044214
Internal ID
BDB044214
Molecular formula
C36H55N5O5
Molecular weight
637.866000
Exact mass
637.420320
XLogP
3.9679
TPSA
156.4400
HBA / HBD
6 / 6
Rotatable bonds
16
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
MNIQOVCTZZATAK-PMUGGPHNSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
Aliases
BDBM50022630 (preferred) Cyclohexanecarboxylic acid {1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-amide (source_name) BDBM50022630 (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:BDBM50022630 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022630 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044214/BDB044214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044214/BDB044214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044214/BDB044214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044214/BDB044214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044214/BDB044214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022630 IC50 0.7 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1