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BDBM50451330

E3L056812
Internal ID: BDB056812
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056812/BDB056812.sdf
Basic Properties
Compound ID
E3L056812
Internal ID
BDB056812
Molecular formula
C29H41FN4O4
Molecular weight
528.669000
Exact mass
528.311184
XLogP
4.0199
TPSA
102.9300
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 6.30000000 nM
2 activity record(s) imported
InChIKey
JYDZXHPYSHSZFS-WIZGVZBGSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCNC)C2)c1
Aliases
BDBM50451330 (preferred) methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)ethylcarbamoyl]piperidin-3-yl]butyl]carbamate (source_name) BDBM50451330 (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:BDBM50451330 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451330 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID91349601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCNC)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056812/BDB056812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056812/BDB056812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056812/BDB056812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056812/BDB056812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056812/BDB056812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451330 IC50 6.3 nM Very high DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451330 IC50 120 nM Moderate DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1