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2-(2-amino-3-methylbutanamido)-3-(1H-indol-3-yl)propanoic acid

AlkaPlorer ID: AK164026

Synonym: None

IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Structure

SMILES: CC(C)[C@H](N)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O

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InChI: InChI=1S/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1

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InChIKey: LZDNBBYBDGBADK-KBPBESRZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 303.3620000000001

TPSA？: 111.7

MolLogP？: 2.1034

Number of H-Donors: 4

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus thermoproteolyticus Thermolysin Log Kd -5.91 None 10.1021/jm0105833
Homo sapiens Angiotensin-converting enzyme IC50 1584.89 nM 10.1021/jm00014a022
Homo sapiens Angiotensin-converting enzyme IC50 1600.0 nM 10.1021/jm00122a003
Homo sapiens Angiotensin-converting enzyme IC50 1700.0 nM 10.1021/jm00049a019
Homo sapiens Angiotensin-converting enzyme logIC50 0.2 None 10.1016/j.ejmech.2014.07.015
Homo sapiens Dipeptidyl peptidase IV IC50 65690.0 nM 10.1016/j.ejmech.2018.03.041
Homo sapiens Oligopeptide transporter small intestine isoform EC50 40000.0 nM 10.1021/jm0511029
Homo sapiens Oligopeptide transporter small intestine isoform IC50 100000.0 nM 10.1021/jm0511029
Homo sapiens Oligopeptide transporter small intestine isoform max activation 37.0 % 10.1021/jm0511029
Homo sapiens Oligopeptide transporter small intestine isoform Ratio 950.0 None 10.1021/jm0511029
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 100.15 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 102.83 % 10.1124/mol.112.084152

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT006219 CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O>>CC(C)[C@H](N)C(=O)O enzymemap_65118
AKRT006220 CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O>>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O enzymemap_65118