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Compile Data Set for Download or QSAR

Found 95 hits Enz. Inhib. hit(s) with all data for entry = 5814   
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
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95307
PNG
(2-(4-Butyl-2,3-dihydro-1H-6-thia-5,8,10-triaza-cyc...)
Show SMILES CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2CCCc12
Show InChI InChI=1S/C23H24N4O2S2/c1-2-3-9-17-15-7-4-8-16(15)19-20-21(31-22(19)27-17)23(26-13-25-20)30-12-18(28)24-11-14-6-5-10-29-14/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,24,28)
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n/an/a 1.72E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95309
PNG
(5-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-met...)
Show SMILES COc1ccc(cc1)-c1c(Sc2ccccc2)c2cc(ccc2n1C)-c1ccc2OCOc2c1
Show InChI InChI=1S/C29H23NO3S/c1-30-25-14-10-20(21-11-15-26-27(17-21)33-18-32-26)16-24(25)29(34-23-6-4-3-5-7-23)28(30)19-8-12-22(31-2)13-9-19/h3-17H,18H2,1-2H3
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n/an/a 2.05E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95256
PNG
(2-(2-Methyl-benzo[4,5]furo[3,2-d]pyrimidin-4-ylsul...)
Show SMILES Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
Show InChI InChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95266
PNG
((2E)-1-(4-methoxyphenyl)-2-(7-methyl-[1,3]dioxolo[...)
Show SMILES COc1ccc(cc1)C(=O)\C=C1\Sc2cc3OCOc3cc2N1C
Show InChI InChI=1S/C18H15NO4S/c1-19-13-7-15-16(23-10-22-15)9-17(13)24-18(19)8-14(20)11-3-5-12(21-2)6-4-11/h3-9H,10H2,1-2H3/b18-8+
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM82724
PNG
(MLS000585398 | N-(2-ethylphenyl)-2-[2-(4-methoxyph...)
Show SMILES CCc1ccccc1NC(=O)COc1ccc2oc(cc(=O)c2c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H23NO5/c1-3-17-6-4-5-7-22(17)27-26(29)16-31-20-12-13-24-21(14-20)23(28)15-25(32-24)18-8-10-19(30-2)11-9-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/a 3.63E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95269
PNG
((3-besyltriazolo[1,5-a]quinazolin-5-yl)-(2,3-dimet...)
Show SMILES Cc1cccc(Nc2nc3c(nnn3c3ccccc23)S(=O)(=O)c2ccccc2)c1C
Show InChI InChI=1S/C23H19N5O2S/c1-15-9-8-13-19(16(15)2)24-21-18-12-6-7-14-20(18)28-22(25-21)23(26-27-28)31(29,30)17-10-4-3-5-11-17/h3-14H,1-2H3,(H,24,25)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95248
PNG
(4-acetyl-N-(2,5-diethoxyphenyl)-3,5-dimethyl-1H-py...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
Show InChI InChI=1S/C19H24N2O4/c1-6-24-14-8-9-16(25-7-2)15(10-14)21-19(23)18-11(3)17(13(5)22)12(4)20-18/h8-10,20H,6-7H2,1-5H3,(H,21,23)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95255
PNG
(2-amino-4-(4-isopropylphenyl)-6-{[2-oxo-2-(1-piper...)
Show SMILES CC(C)c1ccc(cc1)-c1c(C#N)c(N)nc(SCC(=O)N2CCCCC2)c1C#N
Show InChI InChI=1S/C23H25N5OS/c1-15(2)16-6-8-17(9-7-16)21-18(12-24)22(26)27-23(19(21)13-25)30-14-20(29)28-10-4-3-5-11-28/h6-9,15H,3-5,10-11,14H2,1-2H3,(H2,26,27)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95306
PNG
((6-oxidanylidenebenzo[c]chromen-3-yl) phenyl carbo...)
Show SMILES O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C20H12O5/c21-19-17-9-5-4-8-15(17)16-11-10-14(12-18(16)25-19)24-20(22)23-13-6-2-1-3-7-13/h1-12H
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95265
PNG
(2-(4-morpholinophenyl)quinoline | 4-(4-quinolin-2-...)
Show SMILES C1CN(CCO1)c1ccc(cc1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C19H18N2O/c1-2-4-18-15(3-1)7-10-19(20-18)16-5-8-17(9-6-16)21-11-13-22-14-12-21/h1-10H,11-14H2
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95254
PNG
(1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methyl...)
Show SMILES Cc1cccc(NC(=O)C2CCCN(C2)S(=O)(=O)c2cccc3nsnc23)c1
Show InChI InChI=1S/C19H20N4O3S2/c1-13-5-2-7-15(11-13)20-19(24)14-6-4-10-23(12-14)28(25,26)17-9-3-8-16-18(17)22-27-21-16/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,20,24)
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n/an/a 4.33E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM66673
PNG
(2-amino-6-(4-chlorophenyl)sulfanyl-4-(4-methoxyphe...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(N)nc(Sc2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C20H13ClN4OS/c1-26-14-6-2-12(3-7-14)18-16(10-22)19(24)25-20(17(18)11-23)27-15-8-4-13(21)5-9-15/h2-9H,1H3,(H2,24,25)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95289
PNG
(3-benzyl-8-(5-bromo-2-methoxy-phenyl)-7-methyl-xan...)
Show SMILES COc1ccc(Br)cc1-c1nc2n(Cc3ccccc3)c(=O)[nH]c(=O)c2n1C
Show InChI InChI=1S/C20H17BrN4O3/c1-24-16-18(22-17(24)14-10-13(21)8-9-15(14)28-2)25(20(27)23-19(16)26)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,23,26,27)
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n/an/a 5.70E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM54995
PNG
(2,4-dimethoxy-N-[(2-oxidanylidene-1,3-dihydrobenzi...)
Show SMILES COc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1
Show InChI InChI=1S/C17H16N4O4S/c1-24-10-4-5-11(14(8-10)25-2)15(22)21-17(26)18-9-3-6-12-13(7-9)20-16(23)19-12/h3-8H,1-2H3,(H2,19,20,23)(H2,18,21,22,26)
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n/an/a 6.85E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95245
PNG
(2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyri...)
Show SMILES CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
Show InChI InChI=1S/C18H16N4O3S/c1-3-25-15(23)10-26-18-14(9-20)16(13(8-19)17(21)22-18)11-4-6-12(24-2)7-5-11/h4-7H,3,10H2,1-2H3,(H2,21,22)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM48988
PNG
(8-[(1-Cyclopentyl-1H-tetrazol-5-yl)-thiomorpholin-...)
Show SMILES O=c1[nH]c2cc3OCCOc3cc2cc1C(N1CCSCC1)c1nnnn1C1CCCC1
Show InChI InChI=1S/C22H26N6O3S/c29-22-16(11-14-12-18-19(13-17(14)23-22)31-8-7-30-18)20(27-5-9-32-10-6-27)21-24-25-26-28(21)15-3-1-2-4-15/h11-13,15,20H,1-10H2,(H,23,29)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95295
PNG
((4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)m...)
Show SMILES Fc1ccccc1C1C(C(=O)c2ccc3OCCOc3c2)C(=O)C(=O)N1Cc1ccncc1
Show InChI InChI=1S/C25H19FN2O5/c26-18-4-2-1-3-17(18)22-21(23(29)16-5-6-19-20(13-16)33-12-11-32-19)24(30)25(31)28(22)14-15-7-9-27-10-8-15/h1-10,13,21-22H,11-12,14H2
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95296
PNG
((4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodio...)
Show SMILES Brc1cccc(c1)C1C(C(=O)c2ccc3OCCOc3c2)C(=O)C(=O)N1CCCn1ccnc1
Show InChI InChI=1S/C25H22BrN3O5/c26-18-4-1-3-16(13-18)22-21(23(30)17-5-6-19-20(14-17)34-12-11-33-19)24(31)25(32)29(22)9-2-8-28-10-7-27-15-28/h1,3-7,10,13-15,21-22H,2,8-9,11-12H2
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95262
PNG
(10-(4-chlorophenyl)-8,9-dihydro-3H-cyclopenta[5...)
Show SMILES Clc1ccc(cc1)-c1c2CCCc2nc2sc3c([nH]cnc3=O)c12
Show InChI InChI=1S/C18H12ClN3OS/c19-10-6-4-9(5-7-10)13-11-2-1-3-12(11)22-18-14(13)15-16(24-18)17(23)21-8-20-15/h4-8H,1-3H2,(H,20,21,23)
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n/an/a 8.61E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95301
PNG
(MLS001099087 | N-(4-cyanophenyl)-1-(5,6-dimethyl-4...)
Show SMILES Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc3ccc(cc3)C#N)c2c1C
Show InChI InChI=1S/C21H21N5OS/c1-13-14(2)28-21-18(13)19(23-12-24-21)26-9-7-16(8-10-26)20(27)25-17-5-3-15(11-22)4-6-17/h3-6,12,16H,7-10H2,1-2H3,(H,25,27)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95297
PNG
(3,4-dihydro-1H-isoquinolin-2-yl-(6-methoxy-1H-indo...)
Show SMILES COc1ccc2cc([nH]c2c1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C19H18N2O2/c1-23-16-7-6-14-10-18(20-17(14)11-16)19(22)21-9-8-13-4-2-3-5-15(13)12-21/h2-7,10-11,20H,8-9,12H2,1H3
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n/an/a 9.87E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95298
PNG
(MLS001159132 | SMR000651457 | cid_17581362)
Show SMILES COc1cccc(NC(=O)Cn2c3ccc(OC)cc3c3nc4SCCn4c(=O)c23)c1
Show InChI InChI=1S/C22H20N4O4S/c1-29-14-5-3-4-13(10-14)23-18(27)12-26-17-7-6-15(30-2)11-16(17)19-20(26)21(28)25-8-9-31-22(25)24-19/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,27)
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n/an/a 1.12E+4n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95308
PNG
(5-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-1-...)
Show SMILES COc1cc(OC)cc(c1)-c1c(Sc2ccccc2)c2cc(ccc2n1C)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C31H29NO4S/c1-32-27-13-11-20(21-12-14-28(35-4)29(18-21)36-5)17-26(27)31(37-25-9-7-6-8-10-25)30(32)22-15-23(33-2)19-24(16-22)34-3/h6-19H,1-5H3
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n/an/a 1.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95283
PNG
(2,4-dimethoxy-N-[5-(phenylmethyl)-1,3,4-thiadiazol...)
Show SMILES COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c(OC)c1
Show InChI InChI=1S/C18H17N3O3S/c1-23-13-8-9-14(15(11-13)24-2)17(22)19-18-21-20-16(25-18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,21,22)
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n/an/a 1.21E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95304
PNG
(2-[2-(6-bromanylquinazolin-4-yl)oxyethanoyl-methyl...)
Show SMILES CN(CC(=O)Nc1ccc(C)cc1)C(=O)COc1ncnc2ccc(Br)cc12
Show InChI InChI=1S/C20H19BrN4O3/c1-13-3-6-15(7-4-13)24-18(26)10-25(2)19(27)11-28-20-16-9-14(21)5-8-17(16)22-12-23-20/h3-9,12H,10-11H2,1-2H3,(H,24,26)
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n/an/a 1.29E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95257
PNG
(MLS000566665 | N-(5-benzylsulfanyl-1,3,4-thiadiazo...)
Show SMILES O=C(Nc1nnc(SCc2ccccc2)s1)c1cc2CCCCc2s1
Show InChI InChI=1S/C18H17N3OS3/c22-16(15-10-13-8-4-5-9-14(13)24-15)19-17-20-21-18(25-17)23-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,19,20,22)
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n/an/a 1.34E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95276
PNG
(6-[1-oxo-2-[4-(1-oxopropyl)phenoxy]ethyl]-4H-1,4-b...)
Show SMILES CCC(=O)c1ccc(OCC(=O)c2ccc3OCC(=O)Nc3c2)cc1
Show InChI InChI=1S/C19H17NO5/c1-2-16(21)12-3-6-14(7-4-12)24-10-17(22)13-5-8-18-15(9-13)20-19(23)11-25-18/h3-9H,2,10-11H2,1H3,(H,20,23)
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n/an/a 1.35E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM42302
PNG
(MLS000041013 | N-(2,3-dihydro-1,4-benzodioxin-6-yl...)
Show SMILES Cc1nc(SCC(=O)Nc2ccc3OCCOc3c2)c2oc3ccccc3c2n1
Show InChI InChI=1S/C21H17N3O4S/c1-12-22-19-14-4-2-3-5-15(14)28-20(19)21(23-12)29-11-18(25)24-13-6-7-16-17(10-13)27-9-8-26-16/h2-7,10H,8-9,11H2,1H3,(H,24,25)
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n/an/a 1.39E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM41012
PNG
(1-[4-(2-phenyl-4-pyrimidinyl)phenyl]-1H-1,3-benzim...)
Show SMILES c1nc2ccccc2n1-c1ccc(cc1)-c1ccnc(n1)-c1ccccc1
Show InChI InChI=1S/C23H16N4/c1-2-6-18(7-3-1)23-24-15-14-20(26-23)17-10-12-19(13-11-17)27-16-25-21-8-4-5-9-22(21)27/h1-16H
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n/an/a 1.47E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95261
PNG
(2-(3-Cyano-4-methoxymethyl-6-methyl-2-oxo-2H-pyrid...)
Show SMILES COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c1C#N
Show InChI InChI=1S/C17H15Cl2N3O3/c1-10-5-11(9-25-2)13(7-20)17(24)22(10)8-16(23)21-15-4-3-12(18)6-14(15)19/h3-6H,8-9H2,1-2H3,(H,21,23)
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n/an/a 1.57E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95263
PNG
(2-(5,6-Dimethyl-2-propyl-thieno[2,3-d]pyrimidin-4-...)
Show SMILES CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C17H21N5OS3/c1-5-7-11-18-15(14-9(3)10(4)25-16(14)19-11)24-8-12(23)20-17-22-21-13(6-2)26-17/h5-8H2,1-4H3,(H,20,22,23)
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n/an/a 1.65E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM66937
PNG
(MLS001140217 | SMR000650860 | cid_4890916)
Show SMILES Clc1cccc(NC(=O)Cn2cnc3c4cc5CCCCc5nc4oc3c2=O)c1
Show InChI InChI=1S/C21H17ClN4O3/c22-13-5-3-6-14(9-13)24-17(27)10-26-11-23-18-15-8-12-4-1-2-7-16(12)25-20(15)29-19(18)21(26)28/h3,5-6,8-9,11H,1-2,4,7,10H2,(H,24,27)
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n/an/a 1.66E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95260
PNG
(MLS000537583 | N-(5-benzoyl-4-phenyl-2-thiazolyl)c...)
Show SMILES COC(=O)Nc1nc(c(s1)C(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C18H14N2O3S/c1-23-18(22)20-17-19-14(12-8-4-2-5-9-12)16(24-17)15(21)13-10-6-3-7-11-13/h2-11H,1H3,(H,19,20,22)
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n/an/a 1.72E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95250
PNG
(MLS000065772 | N-(5-ethylsulfanyl-1,3,4-thiadiazol...)
Show SMILES CCSc1nnc(NC(=O)c2cc3CCCCc3s2)s1
Show InChI InChI=1S/C13H15N3OS3/c1-2-18-13-16-15-12(20-13)14-11(17)10-7-8-5-3-4-6-9(8)19-10/h7H,2-6H2,1H3,(H,14,15,17)
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n/an/a 1.72E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95291
PNG
(2-fluoranyl-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol...)
Show SMILES Fc1ccccc1C(=O)Nc1nnc(s1)-c1ccccc1F
Show InChI InChI=1S/C15H9F2N3OS/c16-11-7-3-1-5-9(11)13(21)18-15-20-19-14(22-15)10-6-2-4-8-12(10)17/h1-8H,(H,18,20,21)
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n/an/a 1.79E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95252
PNG
(MLS000529842 | N-[2-(2-methyl-1-indolyl)ethyl]cycl...)
Show SMILES Cc1cc2ccccc2n1CCNC(=O)C1CCCCC1
Show InChI InChI=1S/C18H24N2O/c1-14-13-16-9-5-6-10-17(16)20(14)12-11-19-18(21)15-7-3-2-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,19,21)
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n/an/a 1.80E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM30906
PNG
(2-(5-hydroxy-2-keto-4,7-dimethyl-chromen-3-yl)acet...)
Show SMILES COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O
Show InChI InChI=1S/C14H14O5/c1-7-4-10(15)13-8(2)9(6-12(16)18-3)14(17)19-11(13)5-7/h4-5,15H,6H2,1-3H3
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n/an/a 1.92E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM66270
PNG
(3-(cyclopropanecarbonylamino)-N-(4-methoxyphenyl)-...)
Show SMILES COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1
Show InChI InChI=1S/C20H18N2O4/c1-25-14-10-8-13(9-11-14)21-20(24)18-17(22-19(23)12-6-7-12)15-4-2-3-5-16(15)26-18/h2-5,8-12H,6-7H2,1H3,(H,21,24)(H,22,23)
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n/an/a 1.94E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95292
PNG
(5-(4-bromophenyl)-1-methyl-2,4-dioxo-7-pyrido[2,3-...)
Show SMILES COC(=O)c1cc(-c2ccc(Br)cc2)c2c(n1)n(C)c(=O)[nH]c2=O
Show InChI InChI=1S/C16H12BrN3O4/c1-20-13-12(14(21)19-16(20)23)10(7-11(18-13)15(22)24-2)8-3-5-9(17)6-4-8/h3-7H,1-2H3,(H,19,21,23)
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n/an/a 2.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95271
PNG
(MLS000662097 | N-(2,4-dimethoxyphenyl)-2-[(N-isobu...)
Show SMILES COc1ccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3CCCc23)c(OC)c1
Show InChI InChI=1S/C22H29N3O4S/c1-13(2)11-23-12-19(26)25-22-20(15-6-5-7-18(15)30-22)21(27)24-16-9-8-14(28-3)10-17(16)29-4/h8-10,13,23H,5-7,11-12H2,1-4H3,(H,24,27)(H,25,26)
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n/an/a 2.18E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95273
PNG
(6-(6-bromanyl-4-oxidanylidene-2-sulfanylidene-1H-q...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
Show InChI InChI=1S/C22H25BrN4O4S2/c23-16-7-10-19-18(14-16)21(29)27(22(32)26-19)13-3-1-2-4-20(28)25-12-11-15-5-8-17(9-6-15)33(24,30)31/h5-10,14H,1-4,11-13H2,(H,25,28)(H,26,32)(H2,24,30,31)
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n/an/a 2.19E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM37158
PNG
(MLS000119034 | N-(5-ethylsulfanyl-1,3,4-thiadiazol...)
Show SMILES CCSc1nnc(NC(=O)C(Cc2ccccc2)n2cccc2)s1
Show InChI InChI=1S/C17H18N4OS2/c1-2-23-17-20-19-16(24-17)18-15(22)14(21-10-6-7-11-21)12-13-8-4-3-5-9-13/h3-11,14H,2,12H2,1H3,(H,18,19,22)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95259
PNG
(3,4-dimethyl-2-(4-methylphenyl)-2,6-dihydro-7H-pyr...)
Show SMILES Cc1n(nc2c1c(C)n[nH]c2=S)-c1ccc(C)cc1
Show InChI InChI=1S/C14H14N4S/c1-8-4-6-11(7-5-8)18-10(3)12-9(2)15-16-14(19)13(12)17-18/h4-7H,1-3H3,(H,16,19)
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n/an/a 2.43E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM87726
PNG
(MLS000539029 | N-(4-keto-6,7-dimethoxy-2-thioxo-1H...)
Show SMILES COc1cc2[nH]c(=S)n(NC(=O)c3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C17H15N3O4S/c1-23-13-8-11-12(9-14(13)24-2)18-17(25)20(16(11)22)19-15(21)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,25)(H,19,21)
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n/an/a 2.51E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95249
PNG
(MLS000086249 | N-(2-chloranyl-4-fluoranyl-phenyl)-...)
Show SMILES Fc1ccc(NC(=O)c2ccc3c(c2)nc2CCCCCn2c3=O)c(Cl)c1
Show InChI InChI=1S/C20H17ClFN3O2/c21-15-11-13(22)6-8-16(15)24-19(26)12-5-7-14-17(10-12)23-18-4-2-1-3-9-25(18)20(14)27/h5-8,10-11H,1-4,9H2,(H,24,26)
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n/an/a 2.58E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95264
PNG
(2-[2-[(4-methylphenyl)carbamothioylamino]-1,3-thia...)
Show SMILES Cc1ccc(NC(=S)Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1
Show InChI InChI=1S/C19H18N4OS2/c1-13-7-9-15(10-8-13)21-18(25)23-19-22-16(12-26-19)11-17(24)20-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,24)(H2,21,22,23,25)
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n/an/a 2.61E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95290
PNG
(4-(methylthio)-N-thiochroman-4-yl-benzamide | MLS0...)
Show SMILES CSc1ccc(cc1)C(=O)NC1CCSc2ccccc12
Show InChI InChI=1S/C17H17NOS2/c1-20-13-8-6-12(7-9-13)17(19)18-15-10-11-21-16-5-3-2-4-14(15)16/h2-9,15H,10-11H2,1H3,(H,18,19)
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n/an/a 2.83E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM66169
PNG
(3-phenyl-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyr...)
Show SMILES O=c1n(-c2ccccc2)c(=S)[nH]c2c3ccccc3oc12
Show InChI InChI=1S/C16H10N2O2S/c19-15-14-13(11-8-4-5-9-12(11)20-14)17-16(21)18(15)10-6-2-1-3-7-10/h1-9H,(H,17,21)
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n/an/a 2.86E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95272
PNG
(3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobe...)
Show SMILES CCn1c(=S)[nH]c2-c3ccccc3CC(C)(C)c2c1=O
Show InChI InChI=1S/C16H18N2OS/c1-4-18-14(19)12-13(17-15(18)20)11-8-6-5-7-10(11)9-16(12,2)3/h5-8H,4,9H2,1-3H3,(H,17,20)
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n/an/a 2.90E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95278
PNG
(5H-pyrrolo[1,2-a]quinoxaline-4-thione | MLS0007565...)
Show SMILES S=c1[nH]c2ccccc2n2cccc12
Show InChI InChI=1S/C11H8N2S/c14-11-10-6-3-7-13(10)9-5-2-1-4-8(9)12-11/h1-7H,(H,12,14)
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n/an/a 2.91E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
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