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(r)-3-hydroxybutanoate

2D Structure
3D Structure
Source:
General
Identifier MM17402
SMILES C[C@@H](O)CC(=O)O
InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-N
MW [Da] 104.11

Automatically obtained from RDkit software.
LogP -0.16

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
(s)-3-hydroxybutanoic Acid
Similarity: 1
Similarity to (s)-3-hydroxybutanoic Acid
Tanimoto metric 1
Cosine metric 1
Dice metric 1
MW:
104.11
PI:
0
Total passive interactions
(r)-3-hydroxybutanoate
 3
(s)-3-hydroxybutanoic Acid
 0
LogP:
-0.16
AI:
0
Total active interactions
(r)-3-hydroxybutanoate
 1
(s)-3-hydroxybutanoic Acid
 0
MM243512
Similarity: 0.7419
Similarity to MM243512
Tanimoto metric 0.7419
Cosine metric 0.8614
Dice metric 0.8519
MW:
118.13
PI:
2
Total passive interactions
(r)-3-hydroxybutanoate
 3
MM243512
 2
LogP:
0.23
AI:
0
Total active interactions
(r)-3-hydroxybutanoate
 1
MM243512
 0
MM311599
Similarity: 0.7302
Similarity to MM311599
Tanimoto metric 0.7302
Cosine metric 0.8545
Dice metric 0.844
MW:
118.09
PI:
3
Total passive interactions
(r)-3-hydroxybutanoate
 3
MM311599
 3
LogP:
-0.98
AI:
0
Total active interactions
(r)-3-hydroxybutanoate
 1
MM311599
 0
+297 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

Hide empty columns:
Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC16A3
Non-substrate
0.89

Manning Fox JE, Meredith D, Halestrap AP.: Characterisation of human monocarboxylate transporter 4 substantiates its role in lactic acid efflux from skeletal muscle. J Physiol, Volume 529 Pt 2, 2000

Manning Fox JE, Meredith D, Halestrap AP.: Characterisation of human monocarboxylate transporter 4 substantiates its role in lactic acid efflux from skeletal muscle. J Physiol, Volume 529 Pt 2, 2000

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024