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BDBM50330347

E3L052881
Internal ID: BDB052881
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052881/BDB052881.sdf
Basic Properties
Compound ID
E3L052881
Internal ID
BDB052881
Molecular formula
C25H27F2N5O3
Molecular weight
483.519000
Exact mass
483.208196
XLogP
3.8259
TPSA
116.5900
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 7.00000000 nM
3 activity record(s) imported
InChIKey
UAXNNGUDPWZOKX-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
Aliases
BDBM50330347 (preferred) rac-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one (source_name) BDBM50330347 (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:BDBM50330347 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330347 Open - 10.1021/jm901885s; 10.1016/j.ejmech.2011.03.035; 10.1016/j.bmc.2017.05.032 PMID: 20731374; 21497958; 28601508
PubChem CID16043268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052881/BDB052881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052881/BDB052881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052881/BDB052881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052881/BDB052881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052881/BDB052881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330347 IC50 7 nM Very high DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330347 IC50 7.1 nM Very high DOI: 10.1016/j.ejmech.2011.03.035
PMID: 21497958 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330347 IC50 7 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1