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BDBM17983

E3L000290

Internal ID: BDB000290

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000290/BDB000290.sdf

Basic Properties

Compound ID

E3L000290

Internal ID

BDB000290

Molecular formula

C20H26N6O3

Molecular weight

398.467000

Exact mass

398.206639

XLogP

1.5105

TPSA

136.4600

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

29 / 3

Activity summary

IC50 unknown 20.00000000 nM
5 activity record(s) imported

InChIKey

GBXSOZDYCSBLQX-UHFFFAOYSA-N

SMILES

CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2

Aliases

BDBM17983 (preferred) N-{2-[6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-YL]ethyl}acetamide (source_name) BDBM17983 (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:BDBM17983	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17983	Open	-	10.1016/j.bmc.2007.05.069; 10.1016/j.ab.2006.10.017; 10.1021/jm901885s; 10.1016/j.bmc.2017.05.032 PMID: 17574423; 17113558; 20731374; 28601508
PubChem	CID6914627	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(CCNC(C)=O)C(=O)C(C)(C)O2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000290/BDB000290.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000290/BDB000290.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000290/BDB000290.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000290/BDB000290.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000290/BDB000290.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM17983	IC50	20 nM	High	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM17983	IC50	20 nM	High	DOI: 10.1016/j.bmc.2007.05.069 PMID: 17574423	1
Renin P00797 E3 ligase component	BindingDB:BDBM17983	IC50	20 nM	High	DOI: 10.1016/j.bmc.2017.05.032 PMID: 28601508	1
Renin P00797 E3 ligase component	BindingDB:BDBM17983	IC50	222 nM	Moderate	DOI: 10.1016/j.ab.2006.10.017 PMID: 17113558	1
Renin P00797 E3 ligase component	BindingDB:BDBM17983	IC50	147 nM	Moderate	DOI: 10.1016/j.bmc.2017.05.032 PMID: 28601508	1