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BDBM50330342

E3L052876
Internal ID: BDB052876
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052876/BDB052876.sdf
Basic Properties
Compound ID
E3L052876
Internal ID
BDB052876
Molecular formula
C30H44N2O5
Molecular weight
512.691000
Exact mass
512.325023
XLogP
4.9385
TPSA
100.9100
HBA / HBD
6 / 3
Rotatable bonds
14
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
PJZBKGNAKHKHSH-IALVYGIMSA-N
SMILES
COc1cccc(OCCCc2cccnc2)c1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50330342 (preferred) N-((2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)-2-methoxy-6-(3-(pyridin-3-yl)propoxy)benzamide (source_name) BDBM50330342 (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:BDBM50330342 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330342 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52948369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OCCCc2cccnc2)c1C(=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/BDB052876/BDB052876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052876/BDB052876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052876/BDB052876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052876/BDB052876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052876/BDB052876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330342 IC50 39 nM High DOI: 10.1021/jm901885s
PMID: 20731374 		1