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PubChem AID 488791

Compile data set for download or QSAR
Found 19 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))		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))		BDBM75441
PNG
(1-[2-[4-[2-(3-methoxyphenyl)-1-benzothiophen-3-yl]...)
Show SMILES COc1cccc(c1)-c1sc2ccccc2c1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
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n/an/an/an/a>4.30E+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)


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


(Homo sapiens (Human))		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)


BindingDB Entry DOI: 10.7270/Q24X5684
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))		BDBM76253
PNG
(1-[2-[4-(2-thiophen-3-yl-1-benzothiophen-3-yl)phen...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccsc1
Show InChI InChI=1S/C24H23NOS2/c1-2-6-22-21(5-1)23(24(28-22)19-11-16-27-17-19)18-7-9-20(10-8-18)26-15-14-25-12-3-4-13-25/h1-2,5-11,16-17H,3-4,12-15H2
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n/an/an/an/a>4.94E+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)


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


(Homo sapiens (Human))		BDBM76254
PNG
(1-[2-[4-(2-thiophen-3-yl-1-benzothiophen-3-yl)phen...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1c(sc2ccccc12)-c1ccsc1
Show InChI InChI=1S/C25H25NOS2/c1-4-13-26(14-5-1)15-16-27-21-10-8-19(9-11-21)24-22-6-2-3-7-23(22)29-25(24)20-12-17-28-18-20/h2-3,6-12,17-18H,1,4-5,13-16H2
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n/an/an/an/a>6.98E+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)


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


(Homo sapiens (Human))		BDBM75439
PNG
(MLS002473625 | N,N-dimethyl-2-[4-(2-phenyl-1-benzo...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1c(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C24H23NOS/c1-25(2)16-17-26-20-14-12-18(13-15-20)23-21-10-6-7-11-22(21)27-24(23)19-8-4-3-5-9-19/h3-15H,16-17H2,1-2H3
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n/an/an/an/a>3.00E+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)


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


(Homo sapiens (Human))		BDBM61011
PNG
((3'S,4'R)-1'-(4-chlorophenyl)-2'-cyano-spiro[fluor...)
Show SMILES COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(N(N1C#N)c1ccc(Cl)cc1)c1ccccc1-c1ccccc21
Show InChI InChI=1S/C26H20ClN3O4/c1-33-24(31)22-23(25(32)34-2)29(15-28)30(17-13-11-16(27)12-14-17)26(22)20-9-5-3-7-18(20)19-8-4-6-10-21(19)26/h3-14,22-23H,1-2H3/t22-,23-/m0/s1
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n/an/an/an/a>4.92E+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)


BindingDB Entry DOI: 10.7270/Q24X5684
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))		BDBM75443
PNG
(2-[4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phe...)
Show SMILES COc1ccc(cc1)-c1sc2ccccc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C25H25NO2S/c1-26(2)16-17-28-21-14-8-18(9-15-21)24-22-6-4-5-7-23(22)29-25(24)19-10-12-20(27-3)13-11-19/h4-15H,16-17H2,1-3H3
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n/an/an/an/a>5.70E+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)


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


(Homo sapiens (Human))		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)


BindingDB Entry DOI: 10.7270/Q24X5684
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>9.08E+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)


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 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)


BindingDB Entry DOI: 10.7270/Q24X5684
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 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)


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


(Homo sapiens (Human))		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)


BindingDB Entry DOI: 10.7270/Q24X5684
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))		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)


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


(Homo sapiens (Human))		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)


BindingDB Entry DOI: 10.7270/Q24X5684
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%