E3Docker 2.0

BDBM50025903

E3L044536

Internal ID: BDB044536

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044536/BDB044536.sdf

Basic Properties

Compound ID

E3L044536

Internal ID

BDB044536

Molecular formula

C40H63N7O10

Molecular weight

801.983000

Exact mass

801.463641

XLogP

1.8145

TPSA

250.1700

HBA / HBD

11 / 8

Rotatable bonds

Heavy atoms / rings

57 / 2

Activity summary

IC50 unknown 1.50000000 nM
8 activity record(s) imported

InChIKey

NYPYYCAJJQRRHV-BTDLAOMPSA-N

SMILES

COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Aliases

BDBM50025903 (preferred) BDBM50025903 (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:BDBM50025903	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50025903	Open	-	10.1021/jm00157a006; 10.1021/jm00398a022; 10.1021/jm00381a001; 10.1021/jm00395a018 PMID: 3543358; 3126296; 3882966; 3316655

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044536/BDB044536.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044536/BDB044536.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044536/BDB044536.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044536/BDB044536.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044536/BDB044536.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50025903	IC50	27 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50025903	IC50	27 nM	High	DOI: 10.1021/jm00395a018 PMID: 3316655	1
Renin P00797 E3 ligase component	BindingDB:BDBM50025903	IC50	1.5 nM	Very high	DOI: 10.1021/jm00398a022 PMID: 3126296	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50025903	IC50	27 nM	High	DOI: 10.1021/jm00381a001 PMID: 3882966	1
Renin P00797 E3 ligase component	BindingDB:BDBM50025903	IC50	60 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50025903	IC50	57 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50025903	IC50	270000 nM	Low	DOI: 10.1021/jm00157a006 PMID: 3543358	1