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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'integrin alpha-L' AND taxid = 10090   
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-L


(Mus musculus)
BDBM50318220
PNG
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of C57BL/6 mouse T cells to ICAM1-expressing TNF-alpha-activated mouse b.END3 cells by calcein-AM staining-based...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM50199033
PNG
(5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2cc(cs2)C(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of C57BL/6 mouse T cells to ICAM1-expressing TNF-alpha-activated mouse b.END3 cells by calcein-AM staining-based...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM50426077
PNG
(CHEMBL2315999)
Show SMILES CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@@H]([C@@H](N[C@]1(C)C(=O)NCCC(O)=O)c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C27H35N3O6/c1-4-18(2)25(36-17-19-11-7-5-8-12-19)22-24(30(34)35)23(20-13-9-6-10-14-20)29-27(22,3)26(33)28-16-15-21(31)32/h5-14,18,22-25,29H,4,15-17H2,1-3H3,(H,28,33)(H,31,32)/t18-,22+,23-,24-,25-,27-/m0/s1
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n/an/a 2.76E+4n/an/an/an/an/an/a



Ikerchem Ltd.

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in mouse Lim51b cells assessed as PMA-induced adhesion to ICAM-1 expressing HSE cells measured per 10'5 cells ...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79606
PNG
(4-[[2-[(7-chloranyl-4-oxidanylidene-pyrido[1,2-a]p...)
Show SMILES OC(=O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccsc3c2=O)CC1
Show InChI InChI=1S/C23H21ClN4O4S2/c24-15-5-6-18-25-16(9-19(29)27(18)11-15)12-34-23-26-17-7-8-33-20(17)21(30)28(23)10-13-1-3-14(4-2-13)22(31)32/h5-9,11,13-14H,1-4,10,12H2,(H,31,32)
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n/an/an/an/a 5.19E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79607
PNG
(1-[3-[(3,4-difluoroanilino)-oxomethyl]-4-fluorophe...)
Show SMILES CCOC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(F)c(c1)C(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C21H21F3N2O5S/c1-2-31-21(28)13-4-3-9-26(12-13)32(29,30)15-6-8-17(22)16(11-15)20(27)25-14-5-7-18(23)19(24)10-14/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,25,27)
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n/an/an/an/a 1.93E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79608
PNG
(N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfo...)
Show SMILES CCOCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C22H26N4O4S/c1-2-30-15-21(27)23-17-7-9-18(10-8-17)31(28,29)26-13-11-16(12-14-26)22-24-19-5-3-4-6-20(19)25-22/h3-10,16H,2,11-15H2,1H3,(H,23,27)(H,24,25)
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n/an/an/an/a 246n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM42661
PNG
((6Z)-6-(2-amino-5-phenyl-1H-pyrimidin-6-ylidene)-3...)
Show SMILES CCOc1ccc(c(O)c1)-c1nc(N)ncc1-c1ccccc1
Show InChI InChI=1S/C18H17N3O2/c1-2-23-13-8-9-14(16(22)10-13)17-15(11-20-18(19)21-17)12-6-4-3-5-7-12/h3-11,22H,2H2,1H3,(H2,19,20,21)
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n/an/an/an/a 173n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79610
PNG
(4-(4-cyclopentylpiperazino)sulfonylbenzoic acid et...)
Show SMILES CCOC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C18H26N2O4S/c1-2-24-18(21)15-7-9-17(10-8-15)25(22,23)20-13-11-19(12-14-20)16-5-3-4-6-16/h7-10,16H,2-6,11-14H2,1H3
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n/an/an/an/a 1.10E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79611
PNG
(3-bromo-1-adamantanecarboxylic acid [2-[3-(4-morph...)
Show SMILES BrC12CC3CC(C1)CC(C3)(C2)C(=O)OCC(=O)Nc1cccc(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C23H29BrN2O6S/c24-23-12-16-8-17(13-23)11-22(10-16,15-23)21(28)32-14-20(27)25-18-2-1-3-19(9-18)33(29,30)26-4-6-31-7-5-26/h1-3,9,16-17H,4-8,10-15H2,(H,25,27)
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n/an/an/an/a 1.21E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79612
PNG
(VU0424152-1 | [2-[2-chloro-5-(diethylsulfamoyl)ani...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCCCC2)c1
Show InChI InChI=1S/C19H27ClN2O5S/c1-3-22(4-2)28(25,26)15-10-11-16(20)17(12-15)21-18(23)13-27-19(24)14-8-6-5-7-9-14/h10-12,14H,3-9,13H2,1-2H3,(H,21,23)
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n/an/an/an/a 26n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79613
PNG
(3-(methoxymethyl)-N-(3-piperidin-1-ylsulfonylpheny...)
Show SMILES COCc1c(oc2ccccc12)C(=O)Nc1cccc(c1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C22H24N2O5S/c1-28-15-19-18-10-3-4-11-20(18)29-21(19)22(25)23-16-8-7-9-17(14-16)30(26,27)24-12-5-2-6-13-24/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,23,25)
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n/an/an/an/a 2.47E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79614
PNG
(4-chloranyl-N-(cyclohexylmethyl)-3-morpholin-4-yls...)
Show SMILES Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C18H25ClN2O4S/c19-16-7-6-15(18(22)20-13-14-4-2-1-3-5-14)12-17(16)26(23,24)21-8-10-25-11-9-21/h6-7,12,14H,1-5,8-11,13H2,(H,20,22)
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n/an/an/an/a 2.01E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79615
PNG
(1-(2-methylbenzoyl)-N-(4-methyl-3-piperidin-1-ylsu...)
Show SMILES Cc1ccccc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C26H33N3O4S/c1-19-8-4-5-9-23(19)26(31)28-16-12-21(13-17-28)25(30)27-22-11-10-20(2)24(18-22)34(32,33)29-14-6-3-7-15-29/h4-5,8-11,18,21H,3,6-7,12-17H2,1-2H3,(H,27,30)
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n/an/an/an/a 2.91E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79616
PNG
(2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-c...)
Show SMILES CN(CC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N1CCCC1)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C21H24ClN3O5S/c1-24(12-15-4-7-19-20(10-15)30-14-29-19)13-21(26)23-18-11-16(5-6-17(18)22)31(27,28)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,23,26)
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n/an/an/an/a 197n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79605
PNG
(N-(4-acetylphenyl)-1-(4-methoxyphenyl)sulfonyl-2-p...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)Nc1ccc(cc1)C(C)=O
Show InChI InChI=1S/C20H22N2O5S/c1-14(23)15-5-7-16(8-6-15)21-20(24)19-4-3-13-22(19)28(25,26)18-11-9-17(27-2)10-12-18/h5-12,19H,3-4,13H2,1-2H3,(H,21,24)
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n/an/an/an/a 40n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79604
PNG
(2-[3-(2-bromanyl-6-chloranyl-4-methyl-phenoxy)prop...)
Show SMILES Cc1cc(Cl)c(OCCCSc2nc(C)cc(=O)[nH]2)c(Br)c1
Show InChI InChI=1S/C15H16BrClN2O2S/c1-9-6-11(16)14(12(17)7-9)21-4-3-5-22-15-18-10(2)8-13(20)19-15/h6-8H,3-5H2,1-2H3,(H,18,19,20)
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n/an/an/an/a 1.71E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79603
PNG
((3-chloranyl-6-fluoranyl-1-benzothiophen-2-yl)-(3,...)
Show SMILES Cc1cc(C)n(n1)C(=O)c1sc2cc(F)ccc2c1Cl
Show InChI InChI=1S/C14H10ClFN2OS/c1-7-5-8(2)18(17-7)14(19)13-12(15)10-4-3-9(16)6-11(10)20-13/h3-6H,1-2H3
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n/an/an/an/a 299n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
integrin alpha-L


(Mus musculus)
BDBM79609
PNG
(5-chloranyl-2-(4-piperidin-1-ylcarbonylphenyl)-3a,...)
Show SMILES Oc1c2CC=C(Cl)Cc2c(O)n1-c1ccc(cc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C20H21ClN2O3/c21-14-6-9-16-17(12-14)20(26)23(19(16)25)15-7-4-13(5-8-15)18(24)22-10-2-1-3-11-22/h4-8,25-26H,1-3,9-12H2
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n/an/an/an/a 9.02E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 X01 MH085707-01 Project Title: HTS for developing T Cell Immune Modulators Assay Provid...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair