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Vtp-27999

E3L054635
Internal ID: BDB054635
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054635/BDB054635.sdf
Basic Properties
Compound ID
E3L054635
Internal ID
BDB054635
Molecular formula
C26H41ClN4O5
Molecular weight
525.090000
Exact mass
524.276548
XLogP
3.5800
TPSA
101.1600
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 0.30000000 nM
4 activity record(s) imported
InChIKey
NXWASIVXQMMPLM-ZXMXYHOLSA-N
SMILES
CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
Aliases
BDBM50382334 (preferred) Vtp-27999 (source_name) BDBM50382334 (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:BDBM50382334 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382334 Open - 10.1016/j.bmcl.2015.02.003; 10.1021/ml200137x PMID: 25728416; 24900262
PubChem CID16126898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054635/BDB054635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054635/BDB054635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054635/BDB054635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054635/BDB054635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054635/BDB054635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382334 IC50 0.47 nM Very high DOI: 10.1021/ml200137x
PMID: 24900262 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382334 IC50 0.5 nM Very high DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382334 IC50 0.3 nM Very high DOI: 10.1021/ml200137x
PMID: 24900262 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382334 IC50 1.1 nM Very high DOI: 10.1021/ml200137x
PMID: 24900262 		1