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BDBM50022611

E3L044197

Internal ID: BDB044197

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044197/BDB044197.sdf

Basic Properties

Compound ID

E3L044197

Internal ID

BDB044197

Molecular formula

C34H53N5O6

Molecular weight

627.827000

Exact mass

627.399584

XLogP

3.7270

TPSA

154.8100

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

IC50 unknown 1.00000000 nM
1 activity record(s) imported

InChIKey

TVLKXRWKHJLZHN-VFFRCKCKSA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Aliases

BDBM50022611 (preferred) {1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-pyrazol-1-yl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022611 (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:BDBM50022611	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022611	Open	-	10.1021/jm00120a005 PMID: 3143009
PubChem	CID90662853	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)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/BDB044197/BDB044197.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044197/BDB044197.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044197/BDB044197.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044197/BDB044197.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044197/BDB044197.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022611	IC50	1 nM	Very high	DOI: 10.1021/jm00120a005 PMID: 3143009	1