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BDBM18140 (2S,3S)-2-amino-3-methylpentanoic acid::Isoleucine::L-[14C]Isoleucine

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

InChI Key: InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N

Data: 1 KI  1 IC50

PDB links: 5 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 18140   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Large neutral amino acids transporter small subunit 1


(Homo sapiens (Human))
BDBM18140
PNG
((2S,3S)-2-amino-3-methylpentanoic acid | Isoleucin...)
Show SMILES CC[C@H](C)[C@H](N)C(O)=O
Show InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
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Similars

PubMed
n/an/a 1.40E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 ...


J Med Chem 61: 7358-7373 (2018)


BindingDB Entry DOI: 10.7270/Q2XK8J66
More data for this
Ligand-Target Pair
Proton-coupled amino acid transporter 1


(Homo sapiens (Human))
BDBM18140
PNG
((2S,3S)-2-amino-3-methylpentanoic acid | Isoleucin...)
Show SMILES CC[C@H](C)[C@H](N)C(O)=O
Show InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
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KEGG

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CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
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Article
PubMed
3.70E+7n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human PAT1-mediated L-[3H]proline uptake in human Caco2 cells after 10 mins by liquid scintillation counting


Bioorg Med Chem 19: 6409-18 (2011)

Checked by Author
Article DOI: 10.1016/j.bmc.2011.08.058
BindingDB Entry DOI: 10.7270/Q2NZ882D
More data for this
Ligand-Target Pair