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Compile Data Set for Download or QSAR

Found 75 hits of ec50 data for polymerid = 50001030,50006038   
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 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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)

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


(Homo sapiens)
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)

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


(Homo sapiens)
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)

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


(Homo sapiens)
BDBM67028
PNG
(MLS002320507 | SMR001338797 | cid_42628598 | okada...)
Show SMILES CC(CC(O)[C@H]1O[C@@H]2CC[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@H]2C(O)C1=C)[C@H]1OC2(CCCCO2)CCC1C
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)

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


(Homo sapiens)
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)

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


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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
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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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)

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


(Homo sapiens)
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)

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


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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
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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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)

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


(Homo sapiens)
BDBM30036
PNG
(cid_44142096 | triazolothiadiazine, 30)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C1=Nn2c(SC1)nnc2-c1ccccc1Cl
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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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)

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


(Homo sapiens)
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
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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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)

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


(Homo sapiens)
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
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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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
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 1.18E+4n/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)

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


(Homo sapiens)
BDBM75442
PNG
(2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phe...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C25H25NO2S/c1-26(2)15-16-28-20-13-11-18(12-14-20)24-22-9-4-5-10-23(22)29-25(24)19-7-6-8-21(17-19)27-3/h4-14,17H,15-16H2,1-3H3
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n/an/an/an/a 1.24E+4n/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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
BDBM67060
PNG
(1-[2-[4-(2-phenyl-1-benzothiophen-3-yl)phenoxy]eth...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
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n/an/an/an/a 1.48E+4n/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)

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


(Homo sapiens)
BDBM76257
PNG
(2-morpholino-N-(p-tolyl)-5-succinimido-benzamide |...)
Show SMILES Cc1ccc(NC(=O)c2cc(ccc2N2CCOCC2)-n2c(O)ccc2O)cc1
Show InChI InChI=1S/C22H23N3O4/c1-15-2-4-16(5-3-15)23-22(28)18-14-17(25-20(26)8-9-21(25)27)6-7-19(18)24-10-12-29-13-11-24/h2-9,14,26-27H,10-13H2,1H3,(H,23,28)
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n/an/an/an/a 1.64E+4n/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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
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 1.89E+4n/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)

More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


Citation and Details
More data for this
Ligand-Target Pair
integrin alpha 4 precursor


(Homo sapiens)
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...


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


(Homo sapiens)
BDBM76256
PNG
(5-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-N-(3-chl...)
Show SMILES Cc1ccc(NC(=O)c2cc(ccc2N2CCOCC2)-n2c(O)ccc2O)cc1Cl
Show InChI InChI=1S/C22H22ClN3O4/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/h2-7,12-13,27-28H,8-11H2,1H3,(H,24,29)
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n/an/an/an/a 2.33E+4n/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)

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


(Homo sapiens)
BDBM76255
PNG
(N-[(E)-[3-chloranyl-4-(2-oxidanylidene-2-phenylaza...)
Show SMILES Clc1cc(\C=N\NC(=O)c2cc3ccccc3o2)ccc1OCC(=O)Nc1ccccc1
Show InChI InChI=1S/C24H18ClN3O4/c25-19-12-16(10-11-21(19)31-15-23(29)27-18-7-2-1-3-8-18)14-26-28-24(30)22-13-17-6-4-5-9-20(17)32-22/h1-14H,15H2,(H,27,29)(H,28,30)/b26-14+
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n/an/an/an/a 2.34E+4n/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)

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


(Homo sapiens)
BDBM67060
PNG
(1-[2-[4-(2-phenyl-1-benzothiophen-3-yl)phenoxy]eth...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
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n/an/an/an/a 2.61E+4n/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)

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


(Homo sapiens)
BDBM75442
PNG
(2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phe...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C25H25NO2S/c1-26(2)15-16-28-20-13-11-18(12-14-20)24-22-9-4-5-10-23(22)29-25(24)19-7-6-8-21(17-19)27-3/h4-14,17H,15-16H2,1-3H3
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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 R01 HL081062-01 Project Title: HTS for Identification of VLA-4 Allosteric Modulators (ML...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
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