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Compile Data Set for Download or QSAR

Found 92 hits of ec50 for UniProtKB: P13612   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50535742
PNG
(CHEMBL4592659)
Show SMILES CN(C)c1ccc2n(C)c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(O)=O)cc3)c(=O)c2c1 |r|
Show InChI InChI=1S/C27H24Cl2N4O5/c1-31(2)17-11-12-22-18(14-17)25(35)33(27(38)32(22)3)16-9-7-15(8-10-16)13-21(26(36)37)30-24(34)23-19(28)5-4-6-20(23)29/h4-12,14,21H,13H2,1-3H3,(H,30,34)(H,36,37)/t21-/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha4beta7 expressed in human RPMI8866 cells assessed as reduction in cell adhesion to rat MadCAM incubated for 40 t...

Bioorg Med Chem Lett 29: 2034-2041 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.042
BindingDB Entry DOI: 10.7270/Q2H70KB6
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50535742
PNG
(CHEMBL4592659)
Show SMILES CN(C)c1ccc2n(C)c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(O)=O)cc3)c(=O)c2c1 |r|
Show InChI InChI=1S/C27H24Cl2N4O5/c1-31(2)17-11-12-22-18(14-17)25(35)33(27(38)32(22)3)16-9-7-15(8-10-16)13-21(26(36)37)30-24(34)23-19(28)5-4-6-20(23)29/h4-12,14,21H,13H2,1-3H3,(H,30,34)(H,36,37)/t21-/m0/s1
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n/an/an/an/a 5.40n/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha4beta1 expressed in human Jurkat cells assessed as reduction in cell adhesion to human VCAM-1 incubated for 40 t...

Bioorg Med Chem Lett 29: 2034-2041 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.042
BindingDB Entry DOI: 10.7270/Q2H70KB6
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505775
PNG
(CHEMBL4442651)
Show SMILES Cc1ccccc1NC(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C13H16N2O3/c1-9-5-2-3-6-10(9)14-13(18)15-8-4-7-11(15)12(16)17/h2-3,5-6,11H,4,7-8H2,1H3,(H,14,18)(H,16,17)/t11-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as increase in VCAM1-induced cell adhesion pre-incubated for 30...

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505772
PNG
(CHEMBL4589062)
Show SMILES Cc1ccccc1NC(=O)N1C(CC(O)=O)CC1=O
Show InChI InChI=1S/C13H14N2O4/c1-8-4-2-3-5-10(8)14-13(19)15-9(6-11(15)16)7-12(17)18/h2-5,9H,6-7H2,1H3,(H,14,19)(H,17,18)
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n/an/an/an/a 13n/an/an/an/a


TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505772
PNG
(CHEMBL4589062)
Show SMILES Cc1ccccc1NC(=O)N1C(CC(O)=O)CC1=O
Show InChI InChI=1S/C13H14N2O4/c1-8-4-2-3-5-10(8)14-13(19)15-9(6-11(15)16)7-12(17)18/h2-5,9H,6-7H2,1H3,(H,14,19)(H,17,18)
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n/an/an/an/a 13n/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as increase in VCAM1-induced cell adhesion pre-incubated for 30...

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
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))		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))		BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
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n/an/an/an/a 220n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505770
PNG
(CHEMBL4446073)
Show SMILES OC(=O)\C=C1\CC(=O)N1
Show InChI InChI=1S/C5H5NO3/c7-4-1-3(6-4)2-5(8)9/h2H,1H2,(H,6,7)(H,8,9)/b3-2-
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n/an/an/an/a 255n/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as increase in VCAM1-induced cell adhesion pre-incubated for 30...

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50040780
PNG
(CHEMBL163958 | cid_234512 | spiro[9H-fluorene-9,4'...)
Show SMILES O=C1NC(=O)C2(N1)c1ccccc1-c1ccccc21
Show InChI InChI=1S/C15H10N2O2/c18-13-15(17-14(19)16-13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H,(H2,16,17,18,19)
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n/an/an/an/a 334n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R01 HL081062-01 Project Title: HTS for Identification of VLA-4 Allosteric Modulators (ML...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24X5684
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM63203
PNG
(2-[2-[(Z)-2-nitroethenyl]phenoxy]acetic acid ethyl...)
Show SMILES CCOC(=O)COc1ccccc1\C=C/[N+]([O-])=O
Show InChI InChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-
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n/an/an/an/a 335n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R01 HL081062-01 Project Title: HTS for Identification of VLA-4 Allosteric Modulators (ML...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24X5684
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM67028
PNG
(MLS002320507 | SMR001338797 | cid_42628598 | okada...)
Show SMILES [H][C@@]12CC[C@@]3(CC[C@@H](O3)\C=C\C(C)[C@@H]3CC(C)=CC4(O[C@H](C[C@@](C)(O)CO)CCC4O)O3)O[C@@]1([H])C(O)C(=C)[C@H](O2)C(O)CC(C)[C@H]1OC2(CCCCO2)CCC1C |c:17|
Show InChI InChI=1S/C44H70O12/c1-26-21-35(54-44(23-26)36(47)12-11-32(53-44)24-41(6,49)25-45)27(2)9-10-31-14-18-43(52-31)19-15-34-40(56-43)37(48)30(5)39(51-34)33(46)22-29(4)38-28(3)13-17-42(55-38)16-7-8-20-50-42/h9-10,23,27-29,31-40,45-49H,5,7-8,11-22,24-25H2,1-4,6H3/b10-9+/t27?,28?,29?,31-,32-,33?,34+,35-,36?,37?,38-,39-,40+,41+,42?,43+,44?/m0/s1
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n/an/an/an/a 610n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM67922
PNG
(4-chlorophenyl 3-phenyl-6-(trifluoromethyl)-1,2,4-...)
Show SMILES FC(F)(F)c1nnc(nc1Sc1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C16H9ClF3N3S/c17-11-6-8-12(9-7-11)24-15-13(16(18,19)20)22-23-14(21-15)10-4-2-1-3-5-10/h1-9H
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n/an/an/an/a 730n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM61511
PNG
((E)-3-(4-chloranyl-3-nitro-phenyl)-2-cyano-N-(1-ph...)
Show SMILES CC(NC(=O)C(=C\c1ccc(Cl)c(c1)[N+]([O-])=O)\C#N)c1ccccc1
Show InChI InChI=1S/C18H14ClN3O3/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-16(19)17(10-13)22(24)25/h2-10,12H,1H3,(H,21,23)/b15-9+
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n/an/an/an/a 950n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505778
PNG
(CHEMBL4447762)
Show SMILES Cc1ccccc1NC(=O)N1CCC1=O
Show InChI InChI=1S/C11H12N2O2/c1-8-4-2-3-5-9(8)12-11(15)13-7-6-10(13)14/h2-5H,6-7H2,1H3,(H,12,15)
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n/an/an/an/a 976n/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as increase in VCAM1-induced cell adhesion pre-incubated for 30...

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
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))		BDBM75437
PNG
(MLS002320514 | PbTx-1 | SMR000265084 | cid_1674532...)
Show SMILES C[C@H]1CC2O[C@]3(C)C[C@H](C)CC4OC(=O)CC4OC3CC2OC2CC=CCC3OC4CCCC5OC6CC7O[C@H](CC(=C)C=O)C[C@H](O)C7OC6C[C@]5(C)OC4\C=C/CC3OC12 |c:63|
Show InChI InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6?,14-8-/t26-,28+,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,46?,47?,48-,49+/m1/s1
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n/an/an/an/a 2.15E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
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))		BDBM61511
PNG
((E)-3-(4-chloranyl-3-nitro-phenyl)-2-cyano-N-(1-ph...)
Show SMILES CC(NC(=O)C(=C\c1ccc(Cl)c(c1)[N+]([O-])=O)\C#N)c1ccccc1
Show InChI InChI=1S/C18H14ClN3O3/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-16(19)17(10-13)22(24)25/h2-10,12H,1H3,(H,21,23)/b15-9+
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n/an/an/an/a 2.43E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R01 HL081062-01 Project Title: HTS for Identification of VLA-4 Allosteric Modulators (ML...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24X5684
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM63203
PNG
(2-[2-[(Z)-2-nitroethenyl]phenoxy]acetic acid ethyl...)
Show SMILES CCOC(=O)COc1ccccc1\C=C/[N+]([O-])=O
Show InChI InChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-
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n/an/an/an/a 2.45E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM39009
PNG
(6-(4-bromophenyl)-2-(methylsulfinyl)-4-phenylnicot...)
Show SMILES CS(=O)c1nc(cc(-c2ccccc2)c1C#N)-c1ccc(Br)cc1
Show InChI InChI=1S/C19H13BrN2OS/c1-24(23)19-17(12-21)16(13-5-3-2-4-6-13)11-18(22-19)14-7-9-15(20)10-8-14/h2-11H,1H3
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n/an/an/an/a 2.67E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
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))		BDBM61009
PNG
((1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetra...)
Show SMILES C[C@]12C[C@@]1(C=O)C(C=O)=C[C@@H]1CC(C)(C)C[C@H]21 |c:9|
Show InChI InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
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n/an/an/an/a 3.15E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
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))		BDBM75436
PNG
((E)-3-(4-chloranyl-3-nitro-phenyl)-2-cyano-N-(3-et...)
Show SMILES CCOCCCNC(=O)C(=C\c1ccc(Cl)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C15H16ClN3O4/c1-2-23-7-3-6-18-15(20)12(10-17)8-11-4-5-13(16)14(9-11)19(21)22/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,20)/b12-8+
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n/an/an/an/a 3.59E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM30036
PNG
(cid_44142096 | triazolothiadiazine, 30)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C1=Nn2c(SC1)nnc2-c1ccccc1Cl |t:17|
Show InChI InChI=1S/C21H17ClF2N4O2S/c22-15-4-2-1-3-14(15)19-25-26-21-28(19)27-16(11-31-21)13-7-8-17(30-20(23)24)18(9-13)29-10-12-5-6-12/h1-4,7-9,12,20H,5-6,10-11H2
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n/an/an/an/a 3.89E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R01 HL081062-01 Project Title: HTS for Identification of VLA-4 Allosteric Modulators (ML...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24X5684
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))		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))		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))		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/beta-1


(Homo sapiens (Human))		BDBM50021393
PNG
(CHEMBL3289604)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(CC(O)=O)CC2=O)cc1
Show InChI InChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7)
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n/an/an/an/a>5.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50021394
PNG
(CHEMBL3289605)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(CC(=O)NCC(O)=O)CC2=O)cc1
Show InChI InChI=1S/C15H18N4O5.C2HF3O2/c16-7-9-1-3-10(4-2-9)18-15(24)19-11(6-13(19)21)5-12(20)17-8-14(22)23;3-2(4,5)1(6)7/h1-4,11H,5-8,16H2,(H,17,20)(H,18,24)(H,22,23);(H,6,7)
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n/an/an/an/a>5.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50021395
PNG
(CHEMBL3289606)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2[C@@H](CC2=O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C12H13N3O4.C2HF3O2/c13-6-7-1-3-8(4-2-7)14-12(19)15-9(11(17)18)5-10(15)16;3-2(4,5)1(6)7/h1-4,9H,5-6,13H2,(H,14,19)(H,17,18);(H,6,7)/t9-;/m0./s1
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n/an/an/an/a>5.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50550226
PNG
(CHEMBL4782288)
Show SMILES OC(=O)C(F)(F)F.Nc1ccc(CNC(=O)N2C(CC(=O)NCCC(O)=O)CC2=O)cc1
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n/an/an/an/a>5.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50550224
PNG
(CHEMBL4797755)
Show SMILES OC(=O)C(F)(F)F.NCc1ccc(NC(=O)N2C(CC(=O)NCCC(O)=O)CC2=O)cc1
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n/an/an/an/a>5.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505779
PNG
(CHEMBL4461771)
Show SMILES OC(=O)CC1CC(=O)N1
Show InChI InChI=1S/C5H7NO3/c7-4-1-3(6-4)2-5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
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n/an/an/an/a>5.00E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50550227
PNG
(CHEMBL4755971)
Show SMILES OC(=O)CC1CC(=O)N1C(=O)NCc1ccccc1
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TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50550228
PNG
(CHEMBL4743438)
Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(=O)NCCC(O)=O |r|
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TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505782
PNG
(CHEMBL4586928)
Show SMILES Cc1ccccc1NC(=O)N1C(CC(=O)NCC(O)=O)CC1=O
Show InChI InChI=1S/C15H17N3O5/c1-9-4-2-3-5-11(9)17-15(23)18-10(7-13(18)20)6-12(19)16-8-14(21)22/h2-5,10H,6-8H2,1H3,(H,16,19)(H,17,23)(H,21,22)
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TBA

Assay Description
Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
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 |w:14.15|
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))		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))		BDBM75440
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO2S/c1-30-24-9-7-8-22(20-24)28-27(25-10-3-4-11-26(25)32-28)21-12-14-23(15-13-21)31-19-18-29-16-5-2-6-17-29/h3-4,7-15,20H,2,5-6,16-19H2,1H3
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n/an/an/an/a 5.46E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM57650
PNG
(5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-N-(3-chloran...)
Show SMILES Cc1ccc(NC(=O)c2cc(ccc2N2CCOCC2)N2C(=O)C=CC2=O)cc1Cl |c:25|
Show InChI InChI=1S/C22H20ClN3O4/c1-14-2-3-15(12-18(14)23)24-22(29)17-13-16(26-20(27)6-7-21(26)28)4-5-19(17)25-8-10-30-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,24,29)
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n/an/an/an/a 5.50E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
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))		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))		BDBM41587
PNG
(2'-(4-chlorophenyl)-1'-cyano-4'-spiro[fluorene-9,3...)
Show SMILES COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C11c2ccccc2-c2ccccc12
Show InChI InChI=1S/C24H18ClN3O2/c1-30-23(29)22-14-27(15-26)28(17-12-10-16(25)11-13-17)24(22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-13,22H,14H2,1H3
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n/an/an/an/a 6.71E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
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))		BDBM76258
PNG
(VU0419499-1 | cid_3242032 | dimethyl spiro[1,3-dio...)
Show SMILES COC(=O)C1OC2(OC1C(=O)OC)c1ccccc1-c1ccccc21
Show InChI InChI=1S/C19H16O6/c1-22-17(20)15-16(18(21)23-2)25-19(24-15)13-9-5-3-7-11(13)12-8-4-6-10-14(12)19/h3-10,15-16H,1-2H3
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n/an/an/an/a 7.14E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R01 HL081062-01 Project Title: HTS for Identification of VLA-4 Allosteric Modulators (ML...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24X5684
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM61070
PNG
((Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b...)
Show SMILES CCOC(=O)C(=Cc1ccc(OC(F)F)cc1)C1=Nn2c(SC1)nnc2-c1ccc(Cl)cc1 |w:6.6,t:18|
Show InChI InChI=1S/C22H17ClF2N4O3S/c1-2-31-20(30)17(11-13-3-9-16(10-4-13)32-21(24)25)18-12-33-22-27-26-19(29(22)28-18)14-5-7-15(23)8-6-14/h3-11,21H,2,12H2,1H3
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n/an/an/an/a 7.79E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
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
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