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Compile Data Set for Download or QSAR

Found 727 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4' 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


(Homo sapiens)
BDBM50128319
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H22Cl4N4O6S/c27-15-9-16(28)11-18(10-15)41(39,40)34-7-1-2-22(34)24(35)33-21(26(37)38)8-14-3-5-17(6-4-14)32-25(36)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,36)(H,33,35)(H,37,38)/t21-,22-/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50309084
PNG
((S)-2-((2S,4R)-4-(1H-benzo[d]imidazol-1-yl)-1-(3-c...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cnc2ccccc12
Show InChI InChI=1S/C34H27Cl2N7O6S/c35-25-16-38-17-26(36)31(25)33(45)40-22-10-8-20(9-11-22)13-28(34(46)47)41-32(44)30-14-23(42-19-39-27-6-1-2-7-29(27)42)18-43(30)50(48,49)24-5-3-4-21(12-24)15-37/h1-12,16-17,19,23,28,30H,13-14,18H2,(H,40,45)(H,41,44)(H,46,47)/t23-,28+,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309081
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(2H-tet...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1ncnn1
Show InChI InChI=1S/C28H23Cl2N9O6S/c29-21-12-32-13-22(30)25(21)27(41)35-18-6-4-16(5-7-18)9-23(28(42)43)36-26(40)24-10-19(39-34-15-33-37-39)14-38(24)46(44,45)20-3-1-2-17(8-20)11-31/h1-8,12-13,15,19,23-24H,9-10,14H2,(H,35,41)(H,36,40)(H,42,43)/t19-,23+,24+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50258532
PNG
(CHEMBL502641 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCC1
Show InChI InChI=1S/C29H27Cl4N5O6S/c30-17-9-18(31)11-21(10-17)45(43,44)38-15-20(37-6-1-7-37)12-25(38)27(39)36-24(29(41)42)8-16-2-4-19(5-3-16)35-28(40)26-22(32)13-34-14-23(26)33/h2-5,9-11,13-14,20,24-25H,1,6-8,12,15H2,(H,35,40)(H,36,39)(H,41,42)/t20-,24+,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50258535
PNG
(CHEMBL448863 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCCC1
Show InChI InChI=1S/C31H31Cl4N5O6S/c32-19-11-20(33)13-23(12-19)47(45,46)40-17-22(39-8-2-1-3-9-39)14-27(40)29(41)38-26(31(43)44)10-18-4-6-21(7-5-18)37-30(42)28-24(34)15-36-16-25(28)35/h4-7,11-13,15-16,22,26-27H,1-3,8-10,14,17H2,(H,37,42)(H,38,41)(H,43,44)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50258531
PNG
(CHEMBL507665 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES N[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H23Cl4N5O6S/c27-14-6-15(28)8-18(7-14)42(40,41)35-12-16(31)9-22(35)24(36)34-21(26(38)39)5-13-1-3-17(4-2-13)33-25(37)23-19(29)10-32-11-20(23)30/h1-4,6-8,10-11,16,21-22H,5,9,12,31H2,(H,33,37)(H,34,36)(H,38,39)/t16-,21+,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50258536
PNG
(CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50258536
PNG
(CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50258534
PNG
(CHEMBL505992 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCC1
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-18-10-19(32)12-22(11-18)46(44,45)39-16-21(38-7-1-2-8-38)13-26(39)28(40)37-25(30(42)43)9-17-3-5-20(6-4-17)36-29(41)27-23(33)14-35-15-24(27)34/h3-6,10-12,14-15,21,25-26H,1-2,7-9,13,16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50089021
PNG
((8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H36N4O7S2/c1-16(32)31-13-8-19(17-4-6-18(33)7-5-17)22(31)24(35)29-20-14-39-40-15-21(25(36)37)30-26(38)27(9-2-3-10-27)11-12-28-23(20)34/h4-7,19-22,33H,2-3,8-15H2,1H3,(H,28,34)(H,29,35)(H,30,38)(H,36,37)/t19?,20-,21-,22?/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay


Bioorg Med Chem Lett 10: 1167-9 (2000)

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


(Homo sapiens)
BDBM50258530
PNG
((S)-3-(4-(3,5-dichloroisonicotinamido)phenyl)-2-((...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(7-2-8-35(27)42(40,41)19-11-16(28)10-17(29)12-19)26(39)34-22(25(37)38)9-15-3-5-18(6-4-15)33-24(36)23-20(30)13-32-14-21(23)31/h3-6,10-14,22H,2,7-9H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t22-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50309087
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(piperi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCC1
Show InChI InChI=1S/C32H32Cl2N6O6S/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44)/t23-,27+,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309087
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(piperi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCC1
Show InChI InChI=1S/C32H32Cl2N6O6S/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44)/t23-,27+,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309092
PNG
(2-(1-(1-(3-cyanophenylsulfonyl)-4-(2-methylpiperid...)
Show SMILES CC1CCCCN1C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-5-2-3-12-40(20)24-15-29(41(19-24)48(46,47)25-7-4-6-22(13-25)16-36)31(42)39-28(33(44)45)14-21-8-10-23(11-9-21)38-32(43)30-26(34)17-37-18-27(30)35/h4,6-11,13,17-18,20,24,28-29H,2-3,5,12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309092
PNG
(2-(1-(1-(3-cyanophenylsulfonyl)-4-(2-methylpiperid...)
Show SMILES CC1CCCCN1C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-5-2-3-12-40(20)24-15-29(41(19-24)48(46,47)25-7-4-6-22(13-25)16-36)31(42)39-28(33(44)45)14-21-8-10-23(11-9-21)38-32(43)30-26(34)17-37-18-27(30)35/h4,6-11,13,17-18,20,24,28-29H,2-3,5,12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309093
PNG
(2-(1-(3-cyanophenylsulfonyl)-4-(3-methylpiperidin-...)
Show SMILES CC1CCCN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-4-3-11-40(18-20)24-14-29(41(19-24)48(46,47)25-6-2-5-22(12-25)15-36)31(42)39-28(33(44)45)13-21-7-9-23(10-8-21)38-32(43)30-26(34)16-37-17-27(30)35/h2,5-10,12,16-17,20,24,28-29H,3-4,11,13-14,18-19H2,1H3,(H,38,43)(H,39,42)(H,44,45)
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309093
PNG
(2-(1-(3-cyanophenylsulfonyl)-4-(3-methylpiperidin-...)
Show SMILES CC1CCCN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-4-3-11-40(18-20)24-14-29(41(19-24)48(46,47)25-6-2-5-22(12-25)15-36)31(42)39-28(33(44)45)13-21-7-9-23(10-8-21)38-32(43)30-26(34)16-37-17-27(30)35/h2,5-10,12,16-17,20,24,28-29H,3-4,11,13-14,18-19H2,1H3,(H,38,43)(H,39,42)(H,44,45)
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309091
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-thiomor...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCSCC1
Show InChI InChI=1S/C31H30Cl2N6O6S2/c32-24-16-35-17-25(33)28(24)30(41)36-21-6-4-19(5-7-21)13-26(31(42)43)37-29(40)27-14-22(38-8-10-46-11-9-38)18-39(27)47(44,45)23-3-1-2-20(12-23)15-34/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309090
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-morphol...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCOCC1
Show InChI InChI=1S/C31H30Cl2N6O7S/c32-24-16-35-17-25(33)28(24)30(41)36-21-6-4-19(5-7-21)13-26(31(42)43)37-29(40)27-14-22(38-8-10-46-11-9-38)18-39(27)47(44,45)23-3-1-2-20(12-23)15-34/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309090
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-morphol...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCOCC1
Show InChI InChI=1S/C31H30Cl2N6O7S/c32-24-16-35-17-25(33)28(24)30(41)36-21-6-4-19(5-7-21)13-26(31(42)43)37-29(40)27-14-22(38-8-10-46-11-9-38)18-39(27)47(44,45)23-3-1-2-20(12-23)15-34/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309091
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-thiomor...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCSCC1
Show InChI InChI=1S/C31H30Cl2N6O6S2/c32-24-16-35-17-25(33)28(24)30(41)36-21-6-4-19(5-7-21)13-26(31(42)43)37-29(40)27-14-22(38-8-10-46-11-9-38)18-39(27)47(44,45)23-3-1-2-20(12-23)15-34/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309095
PNG
(2-(1-(3-cyanophenylsulfonyl)-4-(3,5-dimethylpiperi...)
Show SMILES CC1CC(C)CN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H36Cl2N6O6S/c1-20-10-21(2)18-41(17-20)25-13-30(42(19-25)49(47,48)26-5-3-4-23(11-26)14-37)32(43)40-29(34(45)46)12-22-6-8-24(9-7-22)39-33(44)31-27(35)15-38-16-28(31)36/h3-9,11,15-16,20-21,25,29-30H,10,12-13,17-19H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309095
PNG
(2-(1-(3-cyanophenylsulfonyl)-4-(3,5-dimethylpiperi...)
Show SMILES CC1CC(C)CN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H36Cl2N6O6S/c1-20-10-21(2)18-41(17-20)25-13-30(42(19-25)49(47,48)26-5-3-4-23(11-26)14-37)32(43)40-29(34(45)46)12-22-6-8-24(9-7-22)39-33(44)31-27(35)15-38-16-28(31)36/h3-9,11,15-16,20-21,25,29-30H,10,12-13,17-19H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309096
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(3,3-di...)
Show SMILES CC1(C)CCCN(C1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H36Cl2N6O6S/c1-34(2)11-4-12-41(20-34)24-15-29(42(19-24)49(47,48)25-6-3-5-22(13-25)16-37)31(43)40-28(33(45)46)14-21-7-9-23(10-8-21)39-32(44)30-26(35)17-38-18-27(30)36/h3,5-10,13,17-18,24,28-29H,4,11-12,14-15,19-20H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309094
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4-meth...)
Show SMILES CC1CCN(CC1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-9-11-40(12-10-20)24-15-29(41(19-24)48(46,47)25-4-2-3-22(13-25)16-36)31(42)39-28(33(44)45)14-21-5-7-23(8-6-21)38-32(43)30-26(34)17-37-18-27(30)35/h2-8,13,17-18,20,24,28-29H,9-12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309086
PNG
((S)-2-((3'R,5'S)-1'-(3-cyanophenylsulfonyl)-1,3'-b...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC1
Show InChI InChI=1S/C31H30Cl2N6O6S/c32-24-16-35-17-25(33)28(24)30(41)36-21-8-6-19(7-9-21)13-26(31(42)43)37-29(40)27-14-22(38-10-1-2-11-38)18-39(27)46(44,45)23-5-3-4-20(12-23)15-34/h3-9,12,16-17,22,26-27H,1-2,10-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309094
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4-meth...)
Show SMILES CC1CCN(CC1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-9-11-40(12-10-20)24-15-29(41(19-24)48(46,47)25-4-2-3-22(13-25)16-36)31(42)39-28(33(44)45)14-21-5-7-23(8-6-21)38-32(43)30-26(34)17-37-18-27(30)35/h2-8,13,17-18,20,24,28-29H,9-12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309086
PNG
((S)-2-((3'R,5'S)-1'-(3-cyanophenylsulfonyl)-1,3'-b...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC1
Show InChI InChI=1S/C31H30Cl2N6O6S/c32-24-16-35-17-25(33)28(24)30(41)36-21-8-6-19(7-9-21)13-26(31(42)43)37-29(40)27-14-22(38-10-1-2-11-38)18-39(27)46(44,45)23-5-3-4-20(12-23)15-34/h3-9,12,16-17,22,26-27H,1-2,10-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309096
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(3,3-di...)
Show SMILES CC1(C)CCCN(C1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H36Cl2N6O6S/c1-34(2)11-4-12-41(20-34)24-15-29(42(19-24)49(47,48)25-6-3-5-22(13-25)16-37)31(43)40-28(33(45)46)14-21-7-9-23(10-8-21)39-32(44)30-26(35)17-38-18-27(30)36/h3,5-10,13,17-18,24,28-29H,4,11-12,14-15,19-20H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50258532
PNG
(CHEMBL502641 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCC1
Show InChI InChI=1S/C29H27Cl4N5O6S/c30-17-9-18(31)11-21(10-17)45(43,44)38-15-20(37-6-1-7-37)12-25(38)27(39)36-24(29(41)42)8-16-2-4-19(5-3-16)35-28(40)26-22(32)13-34-14-23(26)33/h2-5,9-11,13-14,20,24-25H,1,6-8,12,15H2,(H,35,40)(H,36,39)(H,41,42)/t20-,24+,25+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50258533
PNG
(CHEMBL444822 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCC1
Show InChI InChI=1S/C29H27Cl4N5O6S/c30-17-9-18(31)11-21(10-17)45(43,44)38-15-20(37-6-1-7-37)12-25(38)27(39)36-24(29(41)42)8-16-2-4-19(5-3-16)35-28(40)26-22(32)13-34-14-23(26)33/h2-5,9-11,13-14,20,24-25H,1,6-8,12,15H2,(H,35,40)(H,36,39)(H,41,42)/t20-,24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50258534
PNG
(CHEMBL505992 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCC1
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-18-10-19(32)12-22(11-18)46(44,45)39-16-21(38-7-1-2-8-38)13-26(39)28(40)37-25(30(42)43)9-17-3-5-20(6-4-17)36-29(41)27-23(33)14-35-15-24(27)34/h3-6,10-12,14-15,21,25-26H,1-2,7-9,13,16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50309078
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-pyr...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cccn1
Show InChI InChI=1S/C30H25Cl2N7O6S/c31-23-15-34-16-24(32)27(23)29(41)36-20-7-5-18(6-8-20)12-25(30(42)43)37-28(40)26-13-21(38-10-2-9-35-38)17-39(26)46(44,45)22-4-1-3-19(11-22)14-33/h1-11,15-16,21,25-26H,12-13,17H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
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n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309082
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-ind...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1ncc2ccccc12
Show InChI InChI=1S/C34H27Cl2N7O6S/c35-26-17-38-18-27(36)31(26)33(45)40-23-10-8-20(9-11-23)13-28(34(46)47)41-32(44)30-14-24(43-29-7-2-1-5-22(29)16-39-43)19-42(30)50(48,49)25-6-3-4-21(12-25)15-37/h1-12,16-18,24,28,30H,13-14,19H2,(H,40,45)(H,41,44)(H,46,47)/t24-,28+,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309089
PNG
((S)-2-((2S,4R)-4-(azocan-1-yl)-1-(3-cyanophenylsul...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCCCC1
Show InChI InChI=1S/C34H36Cl2N6O6S/c35-27-19-38-20-28(36)31(27)33(44)39-24-11-9-22(10-12-24)16-29(34(45)46)40-32(43)30-17-25(41-13-4-2-1-3-5-14-41)21-42(30)49(47,48)26-8-6-7-23(15-26)18-37/h6-12,15,19-20,25,29-30H,1-5,13-14,16-17,21H2,(H,39,44)(H,40,43)(H,45,46)/t25-,29+,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309089
PNG
((S)-2-((2S,4R)-4-(azocan-1-yl)-1-(3-cyanophenylsul...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCCCC1
Show InChI InChI=1S/C34H36Cl2N6O6S/c35-27-19-38-20-28(36)31(27)33(44)39-24-11-9-22(10-12-24)16-29(34(45)46)40-32(43)30-17-25(41-13-4-2-1-3-5-14-41)21-42(30)49(47,48)26-8-6-7-23(15-26)18-37/h6-12,15,19-20,25,29-30H,1-5,13-14,16-17,21H2,(H,39,44)(H,40,43)(H,45,46)/t25-,29+,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50258535
PNG
(CHEMBL448863 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCCC1
Show InChI InChI=1S/C31H31Cl4N5O6S/c32-19-11-20(33)13-23(12-19)47(45,46)40-17-22(39-8-2-1-3-9-39)14-27(40)29(41)38-26(31(43)44)10-18-4-6-21(7-5-18)37-30(42)28-24(34)15-36-16-25(28)35/h4-7,11-13,15-16,22,26-27H,1-3,8-10,14,17H2,(H,37,42)(H,38,41)(H,43,44)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50309085
PNG
((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC1
Show InChI InChI=1S/C30H28Cl2N6O6S/c31-23-15-34-16-24(32)27(23)29(40)35-20-7-5-18(6-8-20)12-25(30(41)42)36-28(39)26-13-21(37-9-2-10-37)17-38(26)45(43,44)22-4-1-3-19(11-22)14-33/h1,3-8,11,15-16,21,25-26H,2,9-10,12-13,17H2,(H,35,40)(H,36,39)(H,41,42)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309085
PNG
((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC1
Show InChI InChI=1S/C30H28Cl2N6O6S/c31-23-15-34-16-24(32)27(23)29(40)35-20-7-5-18(6-8-20)12-25(30(41)42)36-28(39)26-13-21(37-9-2-10-37)17-38(26)45(43,44)22-4-1-3-19(11-22)14-33/h1,3-8,11,15-16,21,25-26H,2,9-10,12-13,17H2,(H,35,40)(H,36,39)(H,41,42)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309083
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4,5,6,...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1ncc2CCCCc12
Show InChI InChI=1S/C34H31Cl2N7O6S/c35-26-17-38-18-27(36)31(26)33(45)40-23-10-8-20(9-11-23)13-28(34(46)47)41-32(44)30-14-24(43-29-7-2-1-5-22(29)16-39-43)19-42(30)50(48,49)25-6-3-4-21(12-25)15-37/h3-4,6,8-12,16-18,24,28,30H,1-2,5,7,13-14,19H2,(H,40,45)(H,41,44)(H,46,47)/t24-,28+,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50258531
PNG
(CHEMBL507665 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES N[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H23Cl4N5O6S/c27-14-6-15(28)8-18(7-14)42(40,41)35-12-16(31)9-22(35)24(36)34-21(26(38)39)5-13-1-3-17(4-2-13)33-25(37)23-19(29)10-32-11-20(23)30/h1-4,6-8,10-11,16,21-22H,5,9,12,31H2,(H,33,37)(H,34,36)(H,38,39)/t16-,21+,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


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


(Homo sapiens)
BDBM50309088
PNG
((S)-2-((2S,4R)-4-(azepan-1-yl)-1-(3-cyanophenylsul...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCCC1
Show InChI InChI=1S/C33H34Cl2N6O6S/c34-26-18-37-19-27(35)30(26)32(43)38-23-10-8-21(9-11-23)15-28(33(44)45)39-31(42)29-16-24(40-12-3-1-2-4-13-40)20-41(29)48(46,47)25-7-5-6-22(14-25)17-36/h5-11,14,18-19,24,28-29H,1-4,12-13,15-16,20H2,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


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


(Homo sapiens)
BDBM50309088
PNG
((S)-2-((2S,4R)-4-(azepan-1-yl)-1-(3-cyanophenylsul...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCCC1
Show InChI InChI=1S/C33H34Cl2N6O6S/c34-26-18-37-19-27(35)30(26)32(43)38-23-10-8-21(9-11-23)15-28(33(44)45)39-31(42)29-16-24(40-12-3-1-2-4-13-40)20-41(29)48(46,47)25-7-5-6-22(14-25)17-36/h5-11,14,18-19,24,28-29H,1-4,12-13,15-16,20H2,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50309078
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-pyr...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cccn1
Show InChI InChI=1S/C30H25Cl2N7O6S/c31-23-15-34-16-24(32)27(23)29(41)36-20-7-5-18(6-8-20)12-25(30(42)43)37-28(40)26-13-21(38-10-2-9-35-38)17-39(26)46(44,45)22-4-1-3-19(11-22)14-33/h1-11,15-16,21,25-26H,12-13,17H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50089019
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay


Bioorg Med Chem Lett 10: 1163-5 (2000)

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


(Homo sapiens)
BDBM50309084
PNG
((S)-2-((2S,4R)-4-(1H-benzo[d]imidazol-1-yl)-1-(3-c...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cnc2ccccc12
Show InChI InChI=1S/C34H27Cl2N7O6S/c35-25-16-38-17-26(36)31(25)33(45)40-22-10-8-20(9-11-22)13-28(34(46)47)41-32(44)30-14-23(42-19-39-27-6-1-2-7-29(27)42)18-43(30)50(48,49)24-5-3-4-21(12-24)15-37/h1-12,16-17,19,23,28,30H,13-14,18H2,(H,40,45)(H,41,44)(H,46,47)/t23-,28+,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


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


(Homo sapiens)
BDBM50089019
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay


Bioorg Med Chem Lett 10: 1167-9 (2000)

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


(Homo sapiens)
BDBM50089023
PNG
((8S,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-22-16-40-15-9-21(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(22)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay


Bioorg Med Chem Lett 10: 1167-9 (2000)

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


(Homo sapiens)
BDBM50089019
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay


Bioorg Med Chem Lett 10: 1171-3 (2000)

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


(Homo sapiens)
BDBM17909
PNG
(4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl
Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells


Citation and Details
More data for this
Ligand-Target Pair
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