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BDBM18040

E3L000343
Internal ID: BDB000343
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000343/BDB000343.sdf
Basic Properties
Compound ID
E3L000343
Internal ID
BDB000343
Molecular formula
C36H43N7O5
Molecular weight
653.784000
Exact mass
653.332567
XLogP
5.3264
TPSA
166.9500
HBA / HBD
10 / 4
Rotatable bonds
13
Heavy atoms / rings
48 / 5
Activity summary
Kd unknown 270.00000000 nM
3 activity record(s) imported
InChIKey
SQXBOADNRXSHPF-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
Aliases
BDBM18040 (preferred) BDBM18040 (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:BDBM18040 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18040 Open - 10.1016/j.ab.2006.10.017; 10.1021/jm901885s PMID: 17113558; 20731374
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000343/BDB000343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000343/BDB000343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000343/BDB000343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000343/BDB000343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000343/BDB000343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18040 IC50 336 nM Moderate DOI: 10.1016/j.ab.2006.10.017
PMID: 17113558 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18040 IC50 340 nM Moderate DOI: 10.1021/jm901885s
PMID: 20731374 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18040 Kd 270 nM Moderate DOI: 10.1021/jm901885s
PMID: 20731374 		1