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BDBM50022645

E3L044229

Internal ID: BDB044229

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044229/BDB044229.sdf

Basic Properties

Compound ID

E3L044229

Internal ID

BDB044229

Molecular formula

C33H52N6O6

Molecular weight

628.815000

Exact mass

628.394833

XLogP

1.9051

TPSA

179.9100

HBA / HBD

7 / 7

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

IC50 unknown 0.55000000 nM
2 activity record(s) imported

InChIKey

DRJKKOJWAZDQPP-VFFRCKCKSA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)CCO

Aliases

BDBM50022645 (preferred) N-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-2-[3-(2-hydroxy-ethyl)-3-methyl-ureido]-3-phenyl-propionamide (source_name) BDBM50022645 (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:BDBM50022645	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022645	Open	-	10.1021/jm00120a006 PMID: 3143010
PubChem	CID14213031	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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)CCO	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044229/BDB044229.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044229/BDB044229.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044229/BDB044229.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044229/BDB044229.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044229/BDB044229.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022645	IC50	0.98 nM	Very high	DOI: 10.1021/jm00120a006 PMID: 3143010	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022645	IC50	0.55 nM	Very high	DOI: 10.1021/jm00120a006 PMID: 3143010	1