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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-7' AND taxid = 9606   
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
Integrin alpha-4/beta-7


(Mus musculus)
BDBM50390576
PNG
(CHEMBL2069363)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C84H144N40O16S/c85-75(86)103-34-6-17-48(112-61(125)27-5-4-26-60-63-59(44-141-60)123-84(140)124-63)64(128)113-49(18-7-35-104-76(87)88)65(129)114-50(19-8-36-105-77(89)90)66(130)115-51(20-9-37-106-78(91)92)67(131)116-52(21-10-38-107-79(93)94)68(132)117-53(22-11-39-108-80(95)96)69(133)118-54(23-12-40-109-81(97)98)70(134)119-55(24-13-41-110-82(99)100)71(135)121-57(32-33-62(126)127)73(137)120-56(25-14-42-111-83(101)102)72(136)122-58(74(138)139)43-45-28-30-47(31-29-45)46-15-2-1-3-16-46/h1-3,15-16,28-31,48-60,63H,4-14,17-27,32-44H2,(H,112,125)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,137)(H,121,135)(H,122,136)(H,126,127)(H,138,139)(H4,85,86,103)(H4,87,88,104)(H4,89,90,105)(H4,91,92,106)(H4,93,94,107)(H4,95,96,108)(H4,97,98,109)(H4,99,100,110)(H4,101,102,111)(H2,123,124,140)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,63-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhe...


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Mus musculus)
BDBM50390574
PNG
(CHEMBL2069362)
Show SMILES CCc1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)cc1
Show InChI InChI=1S/C86H148N40O16S/c1-2-46-25-29-48(30-26-46)49-31-27-47(28-32-49)44-60(76(140)141)124-74(138)58(22-13-43-113-85(103)104)122-75(139)59(33-34-64(128)129)123-73(137)57(21-12-42-112-84(101)102)121-72(136)56(20-11-41-111-83(99)100)120-71(135)55(19-10-40-110-82(97)98)119-70(134)54(18-9-39-109-81(95)96)118-69(133)53(17-8-38-108-80(93)94)117-68(132)52(16-7-37-107-79(91)92)116-67(131)51(15-6-36-106-78(89)90)115-66(130)50(14-5-35-105-77(87)88)114-63(127)24-4-3-23-62-65-61(45-143-62)125-86(142)126-65/h25-32,50-62,65H,2-24,33-45H2,1H3,(H,114,127)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,139)(H,123,137)(H,124,138)(H,128,129)(H,140,141)(H4,87,88,105)(H4,89,90,106)(H4,91,92,107)(H4,93,94,108)(H4,95,96,109)(H4,97,98,110)(H4,99,100,111)(H4,101,102,112)(H4,103,104,113)(H2,125,126,142)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1
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n/an/a 1.43E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhe...


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Mus musculus)
BDBM50390575
PNG
(CHEMBL2069369)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(cc1)C1CCCCC1)C(O)=O
Show InChI InChI=1S/C84H150N40O16S/c85-75(86)103-34-6-17-48(112-61(125)27-5-4-26-60-63-59(44-141-60)123-84(140)124-63)64(128)113-49(18-7-35-104-76(87)88)65(129)114-50(19-8-36-105-77(89)90)66(130)115-51(20-9-37-106-78(91)92)67(131)116-52(21-10-38-107-79(93)94)68(132)117-53(22-11-39-108-80(95)96)69(133)118-54(23-12-40-109-81(97)98)70(134)119-55(24-13-41-110-82(99)100)71(135)121-57(32-33-62(126)127)73(137)120-56(25-14-42-111-83(101)102)72(136)122-58(74(138)139)43-45-28-30-47(31-29-45)46-15-2-1-3-16-46/h28-31,46,48-60,63H,1-27,32-44H2,(H,112,125)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,137)(H,121,135)(H,122,136)(H,126,127)(H,138,139)(H4,85,86,103)(H4,87,88,104)(H4,89,90,105)(H4,91,92,106)(H4,93,94,107)(H4,95,96,108)(H4,97,98,109)(H4,99,100,110)(H4,101,102,111)(H2,123,124,140)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,63-/m0/s1
PDB

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PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhe...


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Mus musculus)
BDBM50380113
PNG
(CHEMBL2013109)
Show SMILES CC(=O)OC[C@@H]1OC(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cc(COc2ccc(C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C(O)=O)cc2)nn1
Show InChI InChI=1S/C95H161N43O26S/c1-47(139)159-45-66-72(161-48(2)140)73(162-49(3)141)71(85(164-66)163-50(4)142)138-43-52(136-137-138)44-160-53-29-27-51(28-30-53)42-64(84(156)157)133-82(154)62(24-15-41-122-94(112)113)131-83(155)63(31-32-69(144)145)132-81(153)61(23-14-40-121-93(110)111)130-80(152)60(22-13-39-120-92(108)109)129-79(151)59(21-12-38-119-91(106)107)128-78(150)58(20-11-37-118-90(104)105)127-77(149)57(19-10-36-117-89(102)103)126-76(148)56(18-9-35-116-88(100)101)125-75(147)55(17-8-34-115-87(98)99)124-74(146)54(16-7-33-114-86(96)97)123-68(143)26-6-5-25-67-70-65(46-165-67)134-95(158)135-70/h27-30,43,54-67,70-73,85H,5-26,31-42,44-46H2,1-4H3,(H,123,143)(H,124,146)(H,125,147)(H,126,148)(H,127,149)(H,128,150)(H,129,151)(H,130,152)(H,131,155)(H,132,153)(H,133,154)(H,144,145)(H,156,157)(H4,96,97,114)(H4,98,99,115)(H4,100,101,116)(H4,102,103,117)(H4,104,105,118)(H4,106,107,119)(H4,108,109,120)(H4,110,111,121)(H4,112,113,122)(H2,134,135,158)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-,72+,73-,85?/m0/s1
PDB

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n/an/a 5.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4 beta7 receptor in mouse TK1 cells assessed as inhibition of Mn2+-activated cell adhesion to mouse MAdCAM-1-Fc after 1 h...


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (human))
BDBM50070619
PNG
((S)-N-((1S,2R)-1-Carbamoyl-2-hydroxy-propyl)-3-{(S...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show InChI InChI=1S/C24H31N5O7/c1-12(2)8-17(27-22(34)16-9-14-6-4-5-7-15(14)11-26-16)23(35)28-18(10-19(31)32)24(36)29-20(13(3)30)21(25)33/h4-7,9,11-13,17-18,20,30H,8,10H2,1-3H3,(H2,25,33)(H,27,34)(H,28,35)(H,29,36)(H,31,32)/t13-,17+,18+,20+/m1/s1
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n/an/a 2.80E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 interaction to mucosal addressin cell adhesion molecule-1 (MAdCAM-1) was determined


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (human))
BDBM50137078
PNG
(2-[4-benzyloxy-1-isobutoxymethyl-5a,9a-dimethoxy-(...)
Show SMILES CO[C@@]12CCCC[C@]1(OC)O[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCC(O)=O)O[C@@H](COCC(C)C)C1O2
Show InChI InChI=1S/C27H40O10/c1-18(2)14-32-16-20-22-23(37-27(31-4)13-9-8-12-26(27,30-3)36-22)24(25(35-20)34-17-21(28)29)33-15-19-10-6-5-7-11-19/h5-7,10-11,18,20,22-25H,8-9,12-17H2,1-4H3,(H,28,29)/t20-,22?,23-,24+,25+,26+,27-/m0/s1
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n/an/a 4.20E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 interaction to mucosal addressin cell adhesion molecule-1 (MAdCAM-1) was determined


Citation and Details
More data for this
Ligand-Target Pair