E3Docker 2.0

< Back to small molecule database

BDBM17944

E3L000251

Internal ID: BDB000251

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000251/BDB000251.sdf

Basic Properties

Compound ID

E3L000251

Internal ID

BDB000251

Molecular formula

C29H48N4O5

Molecular weight

532.726000

Exact mass

532.362471

XLogP

3.3735

TPSA

133.9900

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

38 / 2

Activity summary

IC50 unknown 0.50000000 nM
2 activity record(s) imported

InChIKey

UBIZUKGLAHGVAL-FVEXOFTDSA-N

SMILES

CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](NC(=O)OC)Cc2ccccc21)C(C)C

Aliases

BDBM17944 (preferred) methyl N-[(3R)-1-[(5S,6S,8S)-5-amino-8-(butylcarbamoyl)-6-hydroxy-3,3-dimethyl-8-(propan-2-yl)octanoyl]-1,2,3,4-tetrahydroquinolin-3-yl]carbamate (source_name) BDBM17944 (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:BDBM17944	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17944	Open	-	10.1016/S1074-5521(00)00134-4; 10.1021/jm901885s PMID: 10903938; 20731374
PubChem	CID9871731	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](NC(=O)OC)Cc2ccccc21)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000251/BDB000251.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000251/BDB000251.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000251/BDB000251.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000251/BDB000251.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000251/BDB000251.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM17944	IC50	0.5 nM	Very high	DOI: 10.1016/S1074-5521(00)00134-4 PMID: 10903938	1
Renin P00797 E3 ligase component	BindingDB:BDBM17944	IC50	0.5 nM	Very high	DOI: 10.1021/jm901885s PMID: 20731374	1