MLN-4760

ID	MW	HBD	HBA
448281	428.3	3	5

RB	NOA	Rings	logP
12	7	2	1.40

Function

DrugBank ID:

DB12271

Description:

ORE1001 has been used in trials studying the treatment of Mild to Moderate Ulcerative Colitis. It is an ACE2 inhibitor. [DrugBank]

Targets:

Carboxypeptidase N catalytic chain (Humans); Carboxypeptidase N subunit 2 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: MLN-4760

Vina score: -8.7

Off-target analysis based on homologus proteins (Homo sapiens)

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-9.0	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-8.5	42%	P12821	Ligand Receptor

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for MLN-4760: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of MLN-4760 in the SMILES input box.

Step 2 - Blind docking for MLN-4760: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of MLN-4760 to perform blind docking.

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