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PubChem AID 702

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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


(Homo sapiens (Human))
BDBM37694
PNG
(5-(2,4-dimethoxyphenyl)-N-(4-methoxy-1,3-benzothia...)
Show SMILES COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)c(OC)c1
Show InChI InChI=1S/C18H16N4O4S/c1-23-10-7-8-11(13(9-10)25-3)16-21-22-17(26-16)20-18-19-15-12(24-2)5-4-6-14(15)27-18/h4-9H,1-3H3,(H,19,20,22)
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n/an/an/an/a 2.84E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50022309
PNG
(3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine | 4-b...)
Show SMILES CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3
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n/an/an/an/a 1.06E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39876
PNG
((2E)-2-(hydroxyimino)-N-(pyridin-2-ylmethyl)propan...)
Show SMILES CC(N=O)C(=O)NCc1ccccn1
Show InChI InChI=1S/C9H11N3O2/c1-7(12-14)9(13)11-6-8-4-2-3-5-10-8/h2-5,7H,6H2,1H3,(H,11,13)
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n/an/an/an/a 90n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39860
PNG
(2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methoxyan...)
Show SMILES COCCNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(OC)cc1)c1ccncc1
Show InChI InChI=1S/C25H26N6O4/c1-34-16-15-27-25(33)24(18-11-13-26-14-12-18)31(19-7-9-20(35-2)10-8-19)23(32)17-30-22-6-4-3-5-21(22)28-29-30/h3-14,24H,15-17H2,1-2H3,(H,27,33)
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n/an/an/an/a 1.00E+5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39879
PNG
(1-[1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin...)
Show SMILES COc1ccc(cc1)-n1ncc2c(ncnc12)N1CCCc2ccccc12
Show InChI InChI=1S/C21H19N5O/c1-27-17-10-8-16(9-11-17)26-21-18(13-24-26)20(22-14-23-21)25-12-4-6-15-5-2-3-7-19(15)25/h2-3,5,7-11,13-14H,4,6,12H2,1H3
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n/an/an/an/a 5.26E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50026604
PNG
(1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)py...)
Show SMILES Oc1c(CCS(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1
Show InChI InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2
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n/an/an/an/a 1.73E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM239
PNG
((4-methoxy-1,3-benzothiazol-2-yl)-[5-(2-thienyl)-1...)
Show SMILES COc1cccc2sc(Nc3nnc(o3)-c3cccs3)nc12
Show InChI InChI=1S/C14H10N4O2S2/c1-19-8-4-2-5-9-11(8)15-14(22-9)16-13-18-17-12(20-13)10-6-3-7-21-10/h2-7H,1H3,(H,15,16,18)
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n/an/an/an/a 3.27E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM30857
PNG
(2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-4-methy...)
Show SMILES CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)nc1C
Show InChI InChI=1S/C15H15N3O3S2/c1-4-21-13(19)12-8(2)16-14(23-12)18-15-17-11-9(20-3)6-5-7-10(11)22-15/h5-7H,4H2,1-3H3,(H,16,17,18)
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n/an/an/an/a 3.39E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM38111
PNG
(3-(4-methoxyphenyl)-5,7-bis(oxidanyl)-6,8-bis(pipe...)
Show SMILES COc1ccc(cc1)-c1coc2c(CN3CCCCC3)c(O)c(CN3CCCCC3)c(O)c2c1=O
Show InChI InChI=1S/C28H34N2O5/c1-34-20-10-8-19(9-11-20)23-18-35-28-22(17-30-14-6-3-7-15-30)25(31)21(26(32)24(28)27(23)33)16-29-12-4-2-5-13-29/h8-11,18,31-32H,2-7,12-17H2,1H3
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n/an/an/an/a 1.00E+5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM37061
PNG
((4-methoxy-1,3-benzothiazol-2-yl)-[4-(2-pyridyl)th...)
Show SMILES COc1cccc2sc(Nc3nc(cs3)-c3ccccn3)nc12
Show InChI InChI=1S/C16H12N4OS2/c1-21-12-6-4-7-13-14(12)19-16(23-13)20-15-18-11(9-22-15)10-5-2-3-8-17-10/h2-9H,1H3,(H,18,19,20)
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n/an/an/an/a 6.78E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39870
PNG
(6-chloranyl-4-methyl-8-[(4-methylpiperidin-1-yl)me...)
Show SMILES CC1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1
Show InChI InChI=1S/C17H20ClNO3/c1-10-3-5-19(6-4-10)9-13-16(21)14(18)8-12-11(2)7-15(20)22-17(12)13/h7-8,10,21H,3-6,9H2,1-2H3
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n/an/an/an/a 4.60E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39872
PNG
(1-hydroxy-3-phenyl-1-(3,4,4-trimethyl-2-sulfanylid...)
Show SMILES CN1C(=S)SC(N(O)C(=O)Nc2ccccc2)C1(C)C
Show InChI InChI=1S/C13H17N3O2S2/c1-13(2)10(20-12(19)15(13)3)16(18)11(17)14-9-7-5-4-6-8-9/h4-8,10,18H,1-3H3,(H,14,17)
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n/an/an/an/a 3.18E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39874
PNG
((4-acetylphenyl) 2,4-dimethoxybenzoate | (4-ethano...)
Show SMILES COc1ccc(C(=O)Oc2ccc(cc2)C(C)=O)c(OC)c1
Show InChI InChI=1S/C17H16O5/c1-11(18)12-4-6-13(7-5-12)22-17(19)15-9-8-14(20-2)10-16(15)21-3/h4-10H,1-3H3
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n/an/an/an/a 5.14E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39877
PNG
(4-[[2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazoly...)
Show SMILES CCOC(=O)N1CCC(CC1)NC(=O)CSCc1nc(oc1C)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C23H31N3O6S/c1-5-31-23(28)26-10-8-17(9-11-26)24-21(27)14-33-13-18-15(2)32-22(25-18)16-6-7-19(29-3)20(12-16)30-4/h6-7,12,17H,5,8-11,13-14H2,1-4H3,(H,24,27)
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n/an/an/an/a 80n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM37678
PNG
(MLS000057468 | N-(5-quinolinyl)-2-thiophenesulfona...)
Show SMILES O=S(=O)(Nc1cccc2ncccc12)c1cccs1
Show InChI InChI=1S/C13H10N2O2S2/c16-19(17,13-7-3-9-18-13)15-12-6-1-5-11-10(12)4-2-8-14-11/h1-9,15H
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n/an/an/an/a 1.14E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM341
PNG
((3R,4S,5S,6R)-2,7-dibenzyl-4,5-dihydroxy-3,6-bis(p...)
Show SMILES CCCOc1ccc(cc1)C(CC(O)=O)NC(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23)
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n/an/an/an/a 1.12E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39868
PNG
((5E)-1-(4-ethoxyphenyl)-5-[(2-piperazin-1-ylethyla...)
Show SMILES CCOc1ccc(cc1)-n1c(O)c(C=NCCN2CCNCC2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H25N5O4/c1-2-28-15-5-3-14(4-6-15)24-18(26)16(17(25)22-19(24)27)13-21-9-12-23-10-7-20-8-11-23/h3-6,13,20,26H,2,7-12H2,1H3,(H,22,25,27)
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n/an/an/an/a 5.13E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39863
PNG
(2-[[4-cyano-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino...)
Show SMILES Cc1csc(NC(=O)CSc2nsc(SCC(=O)Nc3nc(C)cs3)c2C#N)n1
Show InChI InChI=1S/C16H14N6O2S5/c1-8-4-27-15(18-8)20-11(23)6-25-13-10(3-17)14(29-22-13)26-7-12(24)21-16-19-9(2)5-28-16/h4-5H,6-7H2,1-2H3,(H,18,20,23)(H,19,21,24)
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n/an/an/an/a 2.02E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39865
PNG
(1-(4-morpholinyl)-3-(N-phenylanilino)-2-propanol;h...)
Show SMILES OC(CN(c1ccccc1)c1ccccc1)CN1CCOCC1
Show InChI InChI=1S/C19H24N2O2/c22-19(15-20-11-13-23-14-12-20)16-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2
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n/an/an/an/a 4.13E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39861
PNG
(Cyclopropanecarboxylic acid [1,4]dioxan-2-ylmethyl...)
Show SMILES CCOc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1
Show InChI InChI=1S/C21H26N2O5/c1-2-27-17-5-6-19-15(10-17)9-16(20(24)22-19)11-23(21(25)14-3-4-14)12-18-13-26-7-8-28-18/h5-6,9-10,14,18H,2-4,7-8,11-13H2,1H3,(H,22,24)
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n/an/an/an/a 4.51E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM38907
PNG
(2-(3,5-dimethyl-1-pyrazolyl)-4-(1-phenylethylamino...)
Show SMILES CCOC(=O)c1cnc(nc1NC(C)c1ccccc1)-n1nc(C)cc1C
Show InChI InChI=1S/C20H23N5O2/c1-5-27-19(26)17-12-21-20(25-14(3)11-13(2)24-25)23-18(17)22-15(4)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3,(H,21,22,23)
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n/an/an/an/a 1.00E+5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39862
PNG
(Deprenyl | METHYL-(1-METHYL-2-PHENYL-ETHYL)-PROP-2...)
Show SMILES CC(Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
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n/an/an/an/a 1.00E+5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM31699
PNG
((4-methoxy-1,3-benzothiazol-2-yl)-[5-(4-methoxyphe...)
Show SMILES COc1ccc(cc1)-c1nnc(Nc2nc3c(OC)cccc3s2)o1
Show InChI InChI=1S/C17H14N4O3S/c1-22-11-8-6-10(7-9-11)15-20-21-16(24-15)19-17-18-14-12(23-2)4-3-5-13(14)25-17/h3-9H,1-2H3,(H,18,19,21)
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n/an/an/an/a 7.92E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39869
PNG
((4-methoxyphenyl)-(2-methyl-4-quinolyl)amine;hydro...)
Show SMILES COc1ccc(Nc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-12-11-17(15-5-3-4-6-16(15)18-12)19-13-7-9-14(20-2)10-8-13/h3-11H,1-2H3,(H,18,19)
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n/an/an/an/a 4.27E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM36894
PNG
(5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide ...)
Show SMILES O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc12
Show InChI InChI=1S/C15H10N2O2S/c18-20(19)13-6-2-1-5-11(13)12-8-7-10-4-3-9-16-14(10)15(12)17-20/h1-9,17H
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n/an/an/an/a 1.99E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39867
PNG
(4-methyl-N-(2-methyl-2-oxidanyl-propyl)benzamide |...)
Show SMILES Cc1ccc(cc1)C(=O)NCC(C)(C)O
Show InChI InChI=1S/C12H17NO2/c1-9-4-6-10(7-5-9)11(14)13-8-12(2,3)15/h4-7,15H,8H2,1-3H3,(H,13,14)
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n/an/an/an/a 2.34E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39871
PNG
(3-butyl-2-keto-5-(morpholinomethyl)tetrahydrofuran...)
Show SMILES CCCCC1(CC(CN2CCOCC2)OC1=O)C(=O)OCC
Show InChI InChI=1S/C16H27NO5/c1-3-5-6-16(14(18)21-4-2)11-13(22-15(16)19)12-17-7-9-20-10-8-17/h13H,3-12H2,1-2H3
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n/an/an/an/a 6.50E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39875
PNG
(5-[(2-methylbenzyl)sulfonylmethyl]-N-(2-pyridylmet...)
Show SMILES Cc1ccccc1CS(=O)(=O)Cc1ccc(o1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C20H20N2O4S/c1-15-6-2-3-7-16(15)13-27(24,25)14-18-9-10-19(26-18)20(23)22-12-17-8-4-5-11-21-17/h2-11H,12-14H2,1H3,(H,22,23)
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n/an/an/an/a 1.00E+5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM40201
PNG
(5-(4-fluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2...)
Show SMILES COc1cccc2sc(Nc3nnc(o3)-c3ccc(F)cc3)nc12
Show InChI InChI=1S/C16H11FN4O2S/c1-22-11-3-2-4-12-13(11)18-16(24-12)19-15-21-20-14(23-15)9-5-7-10(17)8-6-9/h2-8H,1H3,(H,18,19,21)
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n/an/an/an/a 6.08E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39858
PNG
(MLS000070519 | N-(2,5-Dimethoxy-phenyl)-3-(3-methy...)
Show SMILES COc1ccc(OC)c(NC(=O)CCN2CCCC(C)C2)c1
Show InChI InChI=1S/C17H26N2O3/c1-13-5-4-9-19(12-13)10-8-17(20)18-15-11-14(21-2)6-7-16(15)22-3/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,18,20)
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n/an/an/an/a 1.41E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39859
PNG
(5-Amino-2-pyrrolidin-1-yl-benzamide | 5-amino-2-(1...)
Show SMILES NC(=O)c1cc(N)ccc1N1CCCC1
Show InChI InChI=1S/C11H15N3O/c12-8-3-4-10(9(7-8)11(13)15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,12H2,(H2,13,15)
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n/an/an/an/a 1.00E+5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM31053
PNG
(8-fluoranyl-4-[4-(3-methoxyphenyl)-3-methyl-pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1C)c1ncnc2c3cc(F)ccc3[nH]c12
Show InChI InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3
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n/an/an/an/a 8.78E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM34704
PNG
(MLS000566323 | SMR000153435 | cid_1189783)
Show SMILES CCOC(=O)c1c(C)oc2c1c1CN(Cc3ccccn3)COc1c1ccccc21
Show InChI InChI=1S/C24H22N2O4/c1-3-28-24(27)20-15(2)30-23-18-10-5-4-9-17(18)22-19(21(20)23)13-26(14-29-22)12-16-8-6-7-11-25-16/h4-11H,3,12-14H2,1-2H3
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n/an/an/an/a 4.38E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM39873
PNG
(4-amino-N-[2-[[(E)-(3-benzyl-5-bromo-6-keto-cycloh...)
Show SMILES Nc1nonc1C(=O)NCCN=Cc1cc(Cc2ccccc2)cc(Br)c1O
Show InChI InChI=1S/C19H18BrN5O3/c20-15-10-13(8-12-4-2-1-3-5-12)9-14(17(15)26)11-22-6-7-23-19(27)16-18(21)25-28-24-16/h1-5,9-11,26H,6-8H2,(H2,21,25)(H,23,27)
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n/an/an/an/a 1.00E+5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
Assay Support: 1 X01 MH077638-01 MLSCN Assay for Allosteric Ligands for the VLA-4 Integrin PI: SKLAR, LARRY A University of New Mexico Assay Overview...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H130FK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%