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BDBM50331047 2-(2-(((5R,9S,12S)-12-amino-9-(4-hydroxybenzyl)-7,11-dioxo-1,2-dithia-6,10-diazacyclotetradecane-5-carboxamido)methyl)phenyl)acetic acid::CHEMBL1277893

SMILES: N[C@H]1CCSSCC[C@@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O

InChI Key: InChIKey=ANIBETHRRCCYKY-CPNRMYNTNA-N

Data: 4 KI

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 4 hits for monomerid = 50331047   
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
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50331047
PNG
(2-(2-(((5R,9S,12S)-12-amino-9-(4-hydroxybenzyl)-7,...)
Show SMILES N[C@H]1CCSSCC[C@@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O
Show InChI InChI=1/C27H34N4O6S2/c28-22-9-11-38-39-12-10-23(27(37)29-16-19-4-2-1-3-18(19)14-25(34)35)31-24(33)15-20(30-26(22)36)13-17-5-7-21(32)8-6-17/h1-8,20,22-23,32H,9-16,28H2,(H,29,37)(H,30,36)(H,31,33)(H,34,35)/t20-,22-,23+/s2
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Article
PubMed
35n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in presence of 30 mM EDTA/600 uM 1...


J Med Chem 53: 8059-71 (2010)


Article DOI: 10.1021/jm100793t
BindingDB Entry DOI: 10.7270/Q23B60C6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50331047
PNG
(2-(2-(((5R,9S,12S)-12-amino-9-(4-hydroxybenzyl)-7,...)
Show SMILES N[C@H]1CCSSCC[C@@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O
Show InChI InChI=1/C27H34N4O6S2/c28-22-9-11-38-39-12-10-23(27(37)29-16-19-4-2-1-3-18(19)14-25(34)35)31-24(33)15-20(30-26(22)36)13-17-5-7-21(32)8-6-17/h1-8,20,22-23,32H,9-16,28H2,(H,29,37)(H,30,36)(H,31,33)(H,34,35)/t20-,22-,23+/s2
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PubMed
230n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells


J Med Chem 53: 8059-71 (2010)


Article DOI: 10.1021/jm100793t
BindingDB Entry DOI: 10.7270/Q23B60C6
More data for this
Ligand-Target Pair
Aminopeptidase N


(Homo sapiens (Human))
BDBM50331047
PNG
(2-(2-(((5R,9S,12S)-12-amino-9-(4-hydroxybenzyl)-7,...)
Show SMILES N[C@H]1CCSSCC[C@@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O
Show InChI InChI=1/C27H34N4O6S2/c28-22-9-11-38-39-12-10-23(27(37)29-16-19-4-2-1-3-18(19)14-25(34)35)31-24(33)15-20(30-26(22)36)13-17-5-7-21(32)8-6-17/h1-8,20,22-23,32H,9-16,28H2,(H,29,37)(H,30,36)(H,31,33)(H,34,35)/t20-,22-,23+/s2
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Article
PubMed
1.19E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells


J Med Chem 53: 8059-71 (2010)


Article DOI: 10.1021/jm100793t
BindingDB Entry DOI: 10.7270/Q23B60C6
More data for this
Ligand-Target Pair
Leucyl-cystinyl aminopeptidase


(Homo sapiens (Human))
BDBM50331047
PNG
(2-(2-(((5R,9S,12S)-12-amino-9-(4-hydroxybenzyl)-7,...)
Show SMILES N[C@H]1CCSSCC[C@@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc1ccccc1CC(O)=O
Show InChI InChI=1/C27H34N4O6S2/c28-22-9-11-38-39-12-10-23(27(37)29-16-19-4-2-1-3-18(19)14-25(34)35)31-24(33)15-20(30-26(22)36)13-17-5-7-21(32)8-6-17/h1-8,20,22-23,32H,9-16,28H2,(H,29,37)(H,30,36)(H,31,33)(H,34,35)/t20-,22-,23+/s2
PDB

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UniChem

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Article
PubMed
1.39E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,...


J Med Chem 53: 8059-71 (2010)


Article DOI: 10.1021/jm100793t
BindingDB Entry DOI: 10.7270/Q23B60C6
More data for this
Ligand-Target Pair