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BDBM50289714

E3L051123

Internal ID: BDB051123

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB051123/BDB051123.sdf

Basic Properties

Compound ID

E3L051123

Internal ID

BDB051123

Molecular formula

C29H41N5O4

Molecular weight

523.678000

Exact mass

523.315855

XLogP

3.4552

TPSA

143.1300

HBA / HBD

5 / 6

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 42.00000000 nM
4 activity record(s) imported

InChIKey

WOVROQCAJRMPKP-MNUOIFNESA-N

SMILES

CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1

Aliases

BDBM50289714 (preferred) N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide (source_name) BDBM50289714 (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:BDBM50289714	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50289714	Open	-	10.1016/S0960-894X(97)00323-5
PubChem	CID10436816	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051123/BDB051123.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051123/BDB051123.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051123/BDB051123.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051123/BDB051123.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051123/BDB051123.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50289714	IC50	93 nM	High	DOI: 10.1016/S0960-894X(97)00323-5	1
Renin P00797 E3 ligase component	BindingDB:BDBM50289714	IC50	42 nM	High	DOI: 10.1016/S0960-894X(97)00323-5	1
Renin P00797 E3 ligase component	BindingDB:BDBM50289714	IC50	45 nM	High	DOI: 10.1016/S0960-894X(97)00323-5	1
Renin P00797 E3 ligase component	BindingDB:BDBM50289714	IC50	3500 nM	Low	DOI: 10.1016/S0960-894X(97)00323-5	1