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BDBM18011

E3L000318

Internal ID: BDB000318

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000318/BDB000318.sdf

Basic Properties

Compound ID

E3L000318

Internal ID

BDB000318

Molecular formula

C25H24F5N5O2

Molecular weight

521.490000

Exact mass

521.185016

XLogP

5.1319

TPSA

107.3600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 48.00000000 nM
3 activity record(s) imported

InChIKey

UERMDDSMFCIPGD-DEOSSOPVSA-N

SMILES

CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2

Aliases

BDBM18011 (preferred) (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one (source_name) BDBM18011 (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:BDBM18011	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM18011	Open	-	10.1016/j.bmc.2007.05.069; 10.1021/jm901885s; 10.1016/j.bmc.2017.05.032 PMID: 17574423; 20731374; 28601508
PubChem	CID23647907	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(CCCC(F)(F)F)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/BDB000318/BDB000318.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000318/BDB000318.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000318/BDB000318.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000318/BDB000318.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000318/BDB000318.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM18011	IC50	48 nM	High	DOI: 10.1016/j.bmc.2007.05.069 PMID: 17574423	1
Renin P00797 E3 ligase component	BindingDB:BDBM18011	IC50	48 nM	High	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM18011	IC50	48 nM	High	DOI: 10.1016/j.bmc.2017.05.032 PMID: 28601508	1