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Compile Data Set for Download or QSAR

Found 232 hits Enz. Inhib. hit(s) with Target = 'TCRAV4S1' AND taxid = 9606   
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
TCRAV4S1


(Homo sapiens)
BDBM53205
PNG
(1,3-bis[[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-...)
Show SMILES O=C(NN=CC1=CC(=O)C(=O)CC1)NN=CC1=CC(=O)C(=O)CC1
Show InChI InChI=1S/C15H14N4O5/c20-11-3-1-9(5-13(11)22)7-16-18-15(24)19-17-8-10-2-4-12(21)14(23)6-10/h5-8H,1-4H2,(H2,18,19,24)
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n/an/a 1.03E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM55150
PNG
((4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxocyclohex...)
Show SMILES Oc1ccc(C=NN=Cc2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-3-1-9(5-13(11)19)7-15-16-8-10-2-4-12(18)14(20)6-10/h1-8,17-20H
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n/an/a 2.24E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM51295
PNG
(8-Amino-2-thioxo-2,3-dihydro-1H-benzo[g]pteridin-4...)
Show SMILES Nc1ccc2nc3c(nc2c1)[nH]c(=S)[nH]c3=O
Show InChI InChI=1S/C10H7N5OS/c11-4-1-2-5-6(3-4)13-8-7(12-5)9(16)15-10(17)14-8/h1-3H,11H2,(H2,13,14,15,16,17)
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n/an/a 3.74E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM50533
PNG
(3,4,5-trihydroxy-N'-((1E)-{4-methoxy-3-[(4-nit...)
Show SMILES COc1ccc([CH+][N-]NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc(cn1)[N+]([O-])=O
Show InChI InChI=1S/C19H17N5O7/c1-31-17-3-2-11(4-13(17)9-23-10-14(8-21-23)24(29)30)7-20-22-19(28)12-5-15(25)18(27)16(26)6-12/h2-8,10,25-26H,9H2,1H3,(H2,22,27,28)
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n/an/a 3.84E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM50647
PNG
(2,3,4,5-tetrahydroxy-6-benzo[7]annulenone | 2,3,4,...)
Show SMILES Oc1cc2cccc(=O)c(O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
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n/an/a 4.39E+3n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM59075
PNG
(3-[2-[4-(2,3-dihydro-1,4-benzodioxin-3-carbonyl)pi...)
Show SMILES Cc1c(CC(=O)N2CCN(CC2)C(=O)C2COc3ccccc3O2)c(=O)oc2c(O)c(O)ccc12
Show InChI InChI=1S/C25H24N2O8/c1-14-15-6-7-17(28)22(30)23(15)35-25(32)16(14)12-21(29)26-8-10-27(11-9-26)24(31)20-13-33-18-4-2-3-5-19(18)34-20/h2-7,20,28,30H,8-13H2,1H3
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n/an/a 6.03E+3n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM61896
PNG
(2-(3,4-dihydroxyphenyl)-4-benzo[h][1]benzopyranone...)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2ccc3ccccc3c2o1
Show InChI InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H
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n/an/a 6.25E+3n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM60915
PNG
((E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(5-quinoliny...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)Nc2cccc3ncccc23)cc1O
Show InChI InChI=1S/C19H13N3O3/c20-11-13(9-12-6-7-17(23)18(24)10-12)19(25)22-16-5-1-4-15-14(16)3-2-8-21-15/h1-10,23-24H,(H,22,25)/b13-9+
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n/an/a 8.85E+3n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96324
PNG
(2-[2-[oxo-(2-thiophen-2-yl-4-quinolinyl)methyl]imi...)
Show SMILES COC(=O)Cn1c2ccc(cc2s\c1=N/C(=O)c1cc(nc2ccccc12)-c1cccs1)S(N)(=O)=O
Show InChI InChI=1S/C24H18N4O5S3/c1-33-22(29)13-28-19-9-8-14(36(25,31)32)11-21(19)35-24(28)27-23(30)16-12-18(20-7-4-10-34-20)26-17-6-3-2-5-15(16)17/h2-12H,13H2,1H3,(H2,25,31,32)/b27-24-
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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96329
PNG
(2-[3-(3-chloranyl-4-fluoranyl-phenyl)-4-oxidanylid...)
Show SMILES Fc1ccc(cc1Cl)-n1c(SCC(=O)Nc2cccc(c2)S(=O)(=O)N2CCOCC2)nc2ccccc2c1=O
Show InChI InChI=1S/C26H22ClFN4O5S2/c27-21-15-18(8-9-22(21)28)32-25(34)20-6-1-2-7-23(20)30-26(32)38-16-24(33)29-17-4-3-5-19(14-17)39(35,36)31-10-12-37-13-11-31/h1-9,14-15H,10-13,16H2,(H,29,33)
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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96310
PNG
(4-methylbenzenesulfonic acid [4-[(E)-[[2-(4-chloro...)
Show SMILES COc1cc(\C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C23H21ClN2O6S/c1-16-3-10-20(11-4-16)33(28,29)32-21-12-5-17(13-22(21)30-2)14-25-26-23(27)15-31-19-8-6-18(24)7-9-19/h3-14H,15H2,1-2H3,(H,26,27)/b25-14+
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n/an/a 1.06E+4n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96406
PNG
(4-[(3,4-dichlorophenyl)carbamoylamino]-2-ethyl-1H-...)
Show SMILES CCOC(=O)C1C(CC)=Nc2ccccc2N=C1NC(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H20Cl2N4O3/c1-3-15-18(20(28)30-4-2)19(26-17-8-6-5-7-16(17)25-15)27-21(29)24-12-9-10-13(22)14(23)11-12/h5-11,18H,3-4H2,1-2H3,(H2,24,26,27,29)
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n/an/a 1.07E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM40991
PNG
(5,6-bis(2-furanyl)-4-furo[2,3-d]pyrimidinamine | 5...)
Show SMILES Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12
Show InChI InChI=1S/C14H9N3O3/c15-13-11-10(8-3-1-5-18-8)12(9-4-2-6-19-9)20-14(11)17-7-16-13/h1-7H,(H2,15,16,17)
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n/an/a 1.13E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM50387
PNG
(1-[[(E)-(2,3-dihydroxy-4-keto-cyclohexa-2,5-dien-1...)
Show SMILES Oc1ccc(C=NNC(=S)Nc2cccnc2)c(O)c1O
Show InChI InChI=1S/C13H12N4O3S/c18-10-4-3-8(11(19)12(10)20)6-15-17-13(21)16-9-2-1-5-14-7-9/h1-7,18-20H,(H2,16,17,21)
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n/an/a 1.35E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM43104
PNG
(2-(3-bromophenyl)-4-quinolinecarboxylic acid [2-[3...)
Show SMILES CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(nc3ccccc23)-c2cccc(Br)c2)c1
Show InChI InChI=1S/C26H22BrN3O5S/c1-30(2)36(33,34)20-10-6-9-19(14-20)28-25(31)16-35-26(32)22-15-24(17-7-5-8-18(27)13-17)29-23-12-4-3-11-21(22)23/h3-15H,16H2,1-2H3,(H,28,31)
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n/an/a 1.47E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM84369
PNG
(6-chloranyl-7-[4-(2-hydroxyethyl)piperazin-1-yl]-5...)
Show SMILES OCCN1CCN(CC1)c1c(O)c2C(=O)C=CC(=O)c2c(O)c1Cl
Show InChI InChI=1S/C16H17ClN2O5/c17-13-14(19-5-3-18(4-6-19)7-8-20)16(24)12-10(22)2-1-9(21)11(12)15(13)23/h1-2,20,23-24H,3-8H2
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n/an/a 1.66E+4n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96325
PNG
(MLS000401502 | N-(3-morpholin-4-ylsulfonylphenyl)-...)
Show SMILES CC12CC(CC(C)(C)C1)N(C2)S(=O)(=O)c1ccc(cc1)C(=O)Nc1cccc(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C27H35N3O6S2/c1-26(2)16-22-17-27(3,18-26)19-30(22)38(34,35)23-9-7-20(8-10-23)25(31)28-21-5-4-6-24(15-21)37(32,33)29-11-13-36-14-12-29/h4-10,15,22H,11-14,16-19H2,1-3H3,(H,28,31)
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n/an/a 1.76E+4n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM50429
PNG
((6E)-6-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol...)
Show SMILES CCc1n[nH]c(=S)n1[NH+]=C[c-]1cc(OC)cc([N+]([O-])=O)c1=O
Show InChI InChI=1S/C12H12N5O4S/c1-3-10-14-15-12(22)16(10)13-6-7-4-8(21-2)5-9(11(7)18)17(19)20/h4-6H,3H2,1-2H3,(H,15,22)/q-1/p+1
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n/an/a 1.84E+4n/an/an/an/an/an/a



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Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM81248
PNG
(7-[2-(3,5-dibromo-4-hydroxy-phenyl)ethylamino]quin...)
Show SMILES Oc1cc(N=CCc2cc(Br)c(O)c(Br)c2)c(O)c2ncccc12
Show InChI InChI=1S/C17H12Br2N2O3/c18-11-6-9(7-12(19)16(11)23)3-5-20-13-8-14(22)10-2-1-4-21-15(10)17(13)24/h1-2,4-8,22-24H,3H2
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n/an/a 1.88E+4n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 2.16E+4n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96345
PNG
(2-hydroxy-3,5,7-trimethylol-cyclohepta-2,4,6-trien...)
Show SMILES OCc1cc(CO)c(O)c(=O)c(CO)c1
Show InChI InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)
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n/an/a 2.46E+4n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM34702
PNG
((4E)-2,3-dihydroxy-4-[[(4-methyl-2-methylimino-1,3...)
Show SMILES CN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O
Show InChI InChI=1S/C12H13N3O3S/c1-7-6-19-12(13-2)15(7)14-5-8-3-4-9(16)11(18)10(8)17/h3-6,16-18H,1-2H3
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n/an/a 2.69E+4n/an/an/an/an/an/a



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Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96307
PNG
(2-[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-N-[4-(4-meth...)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)Cn2nnc(n2)-c2ccccc2F)cc1
Show InChI InChI=1S/C21H23FN6O3S/c1-15-10-12-27(13-11-15)32(30,31)17-8-6-16(7-9-17)23-20(29)14-28-25-21(24-26-28)18-4-2-3-5-19(18)22/h2-9,15H,10-14H2,1H3,(H,23,29)
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n/an/a 2.87E+4n/an/an/an/an/an/a



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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM83183
PNG
(4-keto-8-nitro-1H-quinoline-3-carboxylic acid | 8-...)
Show SMILES OC(=O)c1cnc2c(cccc2c1O)[N+]([O-])=O
Show InChI InChI=1S/C10H6N2O5/c13-9-5-2-1-3-7(12(16)17)8(5)11-4-6(9)10(14)15/h1-4H,(H,11,13)(H,14,15)
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n/an/a>3.13E+4n/an/an/an/an/an/a



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Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96403
PNG
(MLS002155592 | N,N-dimethylformamide;2-[[4-[2-[(Z)...)
Show SMILES OC(=O)c1ccccc1NS(=O)(=O)c1ccc(N=[NH+]Cc2ccc([O-])c(O)c2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H16N4O8S/c25-18-8-5-12(9-19(18)26)11-21-22-16-7-6-13(10-17(16)24(29)30)33(31,32)23-15-4-2-1-3-14(15)20(27)28/h1-10,23,25-26H,11H2,(H,27,28)
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n/an/a 3.25E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM89224
PNG
(6-(2-furanyl)-[1,2,4]triazolo[4,3-a]pyridine | 6-(...)
Show SMILES c1coc(c1)-c1ccc2nncn2c1
Show InChI InChI=1S/C10H7N3O/c1-2-9(14-5-1)8-3-4-10-12-11-7-13(10)6-8/h1-7H
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n/an/a 3.91E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM50620
PNG
(2-(2-furanyl)-4-quinolinecarboxylic acid [2-[(1,1-...)
Show SMILES CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c1cc(nc2ccccc12)-c1ccco1
Show InChI InChI=1S/C21H20N2O6S/c1-23(14-8-10-30(26,27)13-14)20(24)12-29-21(25)16-11-18(19-7-4-9-28-19)22-17-6-3-2-5-15(16)17/h2-7,9,11,14H,8,10,12-13H2,1H3
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n/an/a 4.50E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96328
PNG
(3-[methyl(phenyl)sulfamoyl]benzoic acid [2-(3-acet...)
Show SMILES CN(c1ccccc1)S(=O)(=O)c1cccc(c1)C(=O)OC(C(=O)Nc1cccc(c1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C30H26N2O6S/c1-21(33)23-13-9-15-25(19-23)31-29(34)28(22-11-5-3-6-12-22)38-30(35)24-14-10-18-27(20-24)39(36,37)32(2)26-16-7-4-8-17-26/h3-20,28H,1-2H3,(H,31,34)
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n/an/a 4.91E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM78912
PNG
(2-(4-methyl-phenyl)-3-hydroxy-4(1H)-quinolinone-7-...)
Show SMILES Cc1ccc(cc1)-c1nc2cc(ccc2c(O)c1O)C(=O)NCCCn1ccnc1
Show InChI InChI=1S/C23H22N4O3/c1-15-3-5-16(6-4-15)20-22(29)21(28)18-8-7-17(13-19(18)26-20)23(30)25-9-2-11-27-12-10-24-14-27/h3-8,10,12-14,29H,2,9,11H2,1H3,(H,25,30)(H,26,28)
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n/an/a 5.27E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM61901
PNG
(6-amino-1,3-dimethyl-5-[2-(6-methyl-2-nitropyridin...)
Show SMILES Cc1ccc(OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H15N5O6/c1-7-4-5-9(12(16-7)19(23)24)25-6-8(20)10-11(15)17(2)14(22)18(3)13(10)21/h4-5H,6,15H2,1-3H3
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n/an/a 5.56E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM32310
PNG
(MLS000390238 | SMR000259502 | cid_6311834)
Show SMILES Nc1c(sc2nc3\C(CCc3c(-c3ccco3)c12)=C\c1ccco1)C(=O)NCC1CCCO1
Show InChI InChI=1S/C25H23N3O4S/c26-21-20-19(18-6-3-11-32-18)17-8-7-14(12-15-4-1-9-30-15)22(17)28-25(20)33-23(21)24(29)27-13-16-5-2-10-31-16/h1,3-4,6,9,11-12,16H,2,5,7-8,10,13,26H2,(H,27,29)/b14-12+
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n/an/a 5.68E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96320
PNG
(MLS000697200 | N-[4-[5-(3,4-dimethoxyphenyl)-1,2,3...)
Show SMILES COc1ccc(cc1OC)-c1cnnn1-c1ccc(NC(=O)c2ccc(cc2)S(=O)(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C28H29N5O5S/c1-37-26-15-8-21(18-27(26)38-2)25-19-29-31-33(25)23-11-9-22(10-12-23)30-28(34)20-6-13-24(14-7-20)39(35,36)32-16-4-3-5-17-32/h6-15,18-19H,3-5,16-17H2,1-2H3,(H,30,34)
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n/an/a 7.65E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
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n/an/a>9.39E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96338
PNG
(MLS000687233 | N-(acetamidocarbamothioyl)-4-methyl...)
Show SMILES CC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C11H13N3O2S/c1-7-3-5-9(6-4-7)10(16)12-11(17)14-13-8(2)15/h3-6H,1-2H3,(H,13,15)(H2,12,14,16,17)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96409
PNG
(3-methyl-N'-salicyloyl-coumarilohydrazide | MLS001...)
Show SMILES Cc1c(oc2ccccc12)C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C17H14N2O4/c1-10-11-6-3-5-9-14(11)23-15(10)17(22)19-18-16(21)12-7-2-4-8-13(12)20/h2-9,20H,1H3,(H,18,21)(H,19,22)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96312
PNG
(1-[[1-(3,4-dichlorobenzyl)-2-keto-nicotinoyl]amino...)
Show SMILES CNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O
Show InChI InChI=1S/C15H14Cl2N4O2S/c1-18-15(24)20-19-13(22)10-3-2-6-21(14(10)23)8-9-4-5-11(16)12(17)7-9/h2-7H,8H2,1H3,(H,19,22)(H2,18,20,24)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM88802
PNG
(MLS001229931 | N-[(E)-3-furanylmethylideneamino]-3...)
Show SMILES Oc1cc(O)cc(c1)C(=O)N\N=C\c1ccoc1
Show InChI InChI=1S/C12H10N2O4/c15-10-3-9(4-11(16)5-10)12(17)14-13-6-8-1-2-18-7-8/h1-7,15-16H,(H,14,17)/b13-6+
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM82903
PNG
(1-hydroxy-N'-(4-methylbenzoyl)-2-naphthohydraz...)
Show SMILES Cc1ccc(cc1)C(=O)NNC(=O)c1ccc2ccccc2c1O
Show InChI InChI=1S/C19H16N2O3/c1-12-6-8-14(9-7-12)18(23)20-21-19(24)16-11-10-13-4-2-3-5-15(13)17(16)22/h2-11,22H,1H3,(H,20,23)(H,21,24)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96411
PNG
(MLS003170719 | N'-[(E)-(3,5-dichloro-6-keto-cycloh...)
Show SMILES Cc1onc(c1C(=O)NN=Cc1cc(Cl)cc(Cl)c1O)-c1ccccc1
Show InChI InChI=1S/C18H13Cl2N3O3/c1-10-15(16(23-26-10)11-5-3-2-4-6-11)18(25)22-21-9-12-7-13(19)8-14(20)17(12)24/h2-9,24H,1H3,(H,22,25)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96367
PNG
(3,4,5-trihydroxy-N'-[(1E)-pyridin-3-ylmethylen...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)N\N=C\c1cccnc1
Show InChI InChI=1S/C13H11N3O4/c17-10-4-9(5-11(18)12(10)19)13(20)16-15-7-8-2-1-3-14-6-8/h1-7,17-19H,(H,16,20)/b15-7+
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM52917
PNG
(2-Hydroxy-benzoic acid N'-[2,4,6-trioxo-1-phen...)
Show SMILES Oc1ccccc1C(=O)NNC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O
Show InChI InChI=1S/C20H18N4O5/c25-16-9-5-4-8-14(16)18(27)23-21-12-15-17(26)22-20(29)24(19(15)28)11-10-13-6-2-1-3-7-13/h1-9,12,21,25H,10-11H2,(H,23,27)(H,22,26,29)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM58610
PNG
(MLS001219939 | N-[(p-anisoylamino)thiocarbamoyl]th...)
Show SMILES COc1ccc(cc1)C(=O)NNC(=S)NC(=O)c1cccs1
Show InChI InChI=1S/C14H13N3O3S2/c1-20-10-6-4-9(5-7-10)12(18)16-17-14(21)15-13(19)11-3-2-8-22-11/h2-8H,1H3,(H,16,18)(H2,15,17,19,21)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM52902
PNG
(2-Hydroxy-benzoic acid N'-[1-furan-2-ylmethyl-...)
Show SMILES Oc1ccccc1C(=O)NNC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O
Show InChI InChI=1S/C17H14N4O6/c22-13-6-2-1-5-11(13)15(24)20-18-8-12-14(23)19-17(26)21(16(12)25)9-10-4-3-7-27-10/h1-8,18,22H,9H2,(H,20,24)(H,19,23,26)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96397
PNG
(MLS001080222 | N-[2-[2-(2-hydroxybenzoyl)hydraziny...)
Show SMILES Cc1cccc(c1)C(=O)NCC(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C17H17N3O4/c1-11-5-4-6-12(9-11)16(23)18-10-15(22)19-20-17(24)13-7-2-3-8-14(13)21/h2-9,21H,10H2,1H3,(H,18,23)(H,19,22)(H,20,24)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96364
PNG
(MLS001210541 | N-[N'-(4-Hydroxy-benzoyl)-hydra...)
Show SMILES Oc1ccc(cc1)C(=O)NNC(=S)NC(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N4O5S/c20-12-6-4-9(5-7-12)14(22)17-18-15(25)16-13(21)10-2-1-3-11(8-10)19(23)24/h1-8,20H,(H,17,22)(H2,16,18,21,25)
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM76224
PNG
(MLS001147398 | N-[[(4-hydroxybenzoyl)amino]carbamo...)
Show SMILES Oc1ccc(cc1)C(=O)NNC(=S)NC(=O)c1cccs1
Show InChI InChI=1S/C13H11N3O3S2/c17-9-5-3-8(4-6-9)11(18)15-16-13(20)14-12(19)10-2-1-7-21-10/h1-7,17H,(H,15,18)(H2,14,16,19,20)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96352
PNG
(2-methyl-3-[[(E)-(5-methyl-3-nitro-6-oxidanylidene...)
Show SMILES Cc1nc2ccccc2c(=O)n1\[NH+]=C\[c-]1cc(cc(C)c1=O)[N+]([O-])=O
Show InChI InChI=1S/C17H13N4O4/c1-10-7-13(21(24)25)8-12(16(10)22)9-18-20-11(2)19-15-6-4-3-5-14(15)17(20)23/h3-9H,1-2H3/q-1/p+1/b18-9+
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n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM96356
PNG
(4-Hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic...)
Show SMILES Oc1c(C(=O)NNC(=O)CCl)c(=O)[nH]c2ccccc12
Show InChI InChI=1S/C12H10ClN3O4/c13-5-8(17)15-16-12(20)9-10(18)6-3-1-2-4-7(6)14-11(9)19/h1-4H,5H2,(H,15,17)(H,16,20)(H2,14,18,19)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM61886
PNG
(2-fluoranyl-N'-(3-pyrrol-1-ylphenyl)carbonyl-benzo...)
Show SMILES Fc1ccccc1C(=O)NNC(=O)c1cccc(c1)-n1cccc1
Show InChI InChI=1S/C18H14FN3O2/c19-16-9-2-1-8-15(16)18(24)21-20-17(23)13-6-5-7-14(12-13)22-10-3-4-11-22/h1-12H,(H,20,23)(H,21,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM41891
PNG
(1-(3,4-dihydroxyphenyl)-2-(2-methyl-1-benzimidazol...)
Show SMILES Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C16H14N2O3/c1-10-17-12-4-2-3-5-13(12)18(10)9-16(21)11-6-7-14(19)15(20)8-11/h2-8,19-20H,9H2,1H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PCBioAssay
n/an/a>9.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
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