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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Mucosal addressin cell adhesion molecule-1'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mucosal addressin cell adhesion molecule-1


(Homo sapiens)
BDBM50291325
PNG
((S)-3-((S)-2-Acetylamino-4-methyl-pentanoylamino)-...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C17H30N4O6/c1-8(2)6-11(19-10(5)22)16(26)20-12(7-13(23)24)17(27)21-14(9(3)4)15(18)25/h8-9,11-12,14H,6-7H2,1-5H3,(H2,18,25)(H,19,22)(H,20,26)(H,21,27)(H,23,24)/t11-,12-,14-/m0/s1
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Article
n/an/a 1.26E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1


Citation and Details
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule-1


(Homo sapiens)
BDBM50291324
PNG
(4-((S)-2-Acetylamino-4-methyl-pentanoylamino)-3-((...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)NCC(CC(O)=O)S(=O)(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C17H32N4O7S/c1-9(2)6-13(20-11(5)22)17(26)19-8-12(7-14(23)24)29(27,28)21-15(10(3)4)16(18)25/h9-10,12-13,15,21H,6-8H2,1-5H3,(H2,18,25)(H,19,26)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1
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Article
n/an/a 2.19E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1


Citation and Details
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule-1


(Homo sapiens)
BDBM50070605
PNG
((S)-3-((S)-2-Acetylamino-4-methyl-pentanoylamino)-...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show InChI InChI=1S/C16H28N4O7/c1-7(2)5-10(18-9(4)22)15(26)19-11(6-12(23)24)16(27)20-13(8(3)21)14(17)25/h7-8,10-11,13,21H,5-6H2,1-4H3,(H2,17,25)(H,18,22)(H,19,26)(H,20,27)(H,23,24)/t8-,10+,11+,13+/m1/s1
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Article
n/an/a 2.76E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1


Citation and Details
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule-1


(Homo sapiens)
BDBM50291323
PNG
((S)-3-((S)-2-Acetylamino-4-methyl-pentanoylamino)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C25H44N6O10/c1-11(2)7-15(21(26)37)28-24(40)18(10-32)30-25(41)20(13(5)33)31-23(39)17(9-19(35)36)29-22(38)16(8-12(3)4)27-14(6)34/h11-13,15-18,20,32-33H,7-10H2,1-6H3,(H2,26,37)(H,27,34)(H,28,40)(H,29,38)(H,30,41)(H,31,39)(H,35,36)/t13-,15+,16+,17+,18+,20+/m1/s1
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Article
n/an/a 2.98E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1


Citation and Details
More data for this
Ligand-Target Pair
Mucosal addressin cell adhesion molecule-1


(Homo sapiens)
BDBM50291322
PNG
(4-((S)-2-Acetylamino-4-methyl-pentanoylamino)-3-((...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)NCC(CC(O)=O)S(=O)(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show InChI InChI=1S/C16H30N4O8S/c1-8(2)5-12(19-10(4)22)16(26)18-7-11(6-13(23)24)29(27,28)20-14(9(3)21)15(17)25/h8-9,11-12,14,20-21H,5-7H2,1-4H3,(H2,17,25)(H,18,26)(H,19,22)(H,23,24)/t9-,11?,12+,14+/m1/s1
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Article
n/an/a>5.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The concentration of compound required to prevent 50 percent of cells from adhering to MAdCAM-1


Citation and Details
More data for this
Ligand-Target Pair