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Compile Data Set for Download or QSAR

Found 104 hits Enz. Inhib. hit(s) with Target = 'LARGE' 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
LARGE


(Homo sapiens)
BDBM94707
PNG
(2-[4-[1-[1-(2-thenyl)tetrazol-5-yl]propyl]piperazi...)
Show SMILES CCC(N1CCN(CC1)c1nc2ccccc2s1)c1nnnn1Cc1cccs1
Show InChI InChI=1S/C20H23N7S2/c1-2-17(19-22-23-24-27(19)14-15-6-5-13-28-15)25-9-11-26(12-10-25)20-21-16-7-3-4-8-18(16)29-20/h3-8,13,17H,2,9-12,14H2,1H3
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n/an/an/an/a 2.26E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM87615
PNG
(3,6-Di-pyridin-3-yl-[1,2,4,5]tetrazine | 3,6-bis(3...)
Show SMILES c1cncc(c1)-c1nnc(nn1)-c1cccnc1
Show InChI InChI=1S/C12H8N6/c1-3-9(7-13-5-1)11-15-17-12(18-16-11)10-4-2-6-14-8-10/h1-8H
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n/an/an/an/a 8.73E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94708
PNG
(2-(2-azanylidene-3-methyl-benzimidazol-1-yl)-1-(3-...)
Show SMILES COc1cccc(c1)C(=O)Cn1c2ccccc2n(C)c1=N
Show InChI InChI=1S/C17H17N3O2/c1-19-14-8-3-4-9-15(14)20(17(19)18)11-16(21)12-6-5-7-13(10-12)22-2/h3-10,18H,11H2,1-2H3
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n/an/an/an/a 5.84E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94709
PNG
(4-(azepan-1-ylcarbonyl)-2-(4-ethoxyphenyl)-6,7-dim...)
Show SMILES CCOc1ccc(cc1)-n1cc(C(=O)N2CCCCCC2)c2cc(OC)c(OC)cc2c1=O
Show InChI InChI=1S/C26H30N2O5/c1-4-33-19-11-9-18(10-12-19)28-17-22(25(29)27-13-7-5-6-8-14-27)20-15-23(31-2)24(32-3)16-21(20)26(28)30/h9-12,15-17H,4-8,13-14H2,1-3H3
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n/an/an/an/a 5.60E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94710
PNG
(4-fluoro-N-p-phenetyl-3-[4-(2-pyridyl)piperazino]s...)
Show SMILES CCOc1ccc(NC(=O)c2ccc(F)c(c2)S(=O)(=O)N2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C24H25FN4O4S/c1-2-33-20-9-7-19(8-10-20)27-24(30)18-6-11-21(25)22(17-18)34(31,32)29-15-13-28(14-16-29)23-5-3-4-12-26-23/h3-12,17H,2,13-16H2,1H3,(H,27,30)
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n/an/an/an/a>8.00E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94711
PNG
(2-methyl-3-(4-methyl-2-pyridinyl)-4-quinazolinone ...)
Show SMILES Cc1ccnc(c1)-n1c(C)nc2ccccc2c1=O
Show InChI InChI=1S/C15H13N3O/c1-10-7-8-16-14(9-10)18-11(2)17-13-6-4-3-5-12(13)15(18)19/h3-9H,1-2H3
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n/an/an/an/a>8.00E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM67159
PNG
(2-(2,3-diketoindolin-1-yl)acetic acid isopropyl es...)
Show SMILES CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H13NO4/c1-8(2)18-11(15)7-14-10-6-4-3-5-9(10)12(16)13(14)17/h3-6,8H,7H2,1-2H3
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n/an/an/an/a 6.56E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM39664
PNG
((6-bromo-1-butyl-2,3-dihydropyrrolo[2,3-b]quinolin...)
Show SMILES CCCCN1CCc2c1nc1ccc(Br)cc1c2N
Show InChI InChI=1S/C15H18BrN3/c1-2-3-7-19-8-6-11-14(17)12-9-10(16)4-5-13(12)18-15(11)19/h4-5,9H,2-3,6-8H2,1H3,(H2,17,18)
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n/an/an/an/a>8.00E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM50257751
PNG
(CHEMBL494326 | N-benzyl-6-bromoquinazolin-4-amine ...)
Show SMILES Brc1ccc2ncnc(NCc3ccccc3)c2c1
Show InChI InChI=1S/C15H12BrN3/c16-12-6-7-14-13(8-12)15(19-10-18-14)17-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,17,18,19)
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n/an/an/an/a 3.34E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94712
PNG
(MLS000535500 | N-[3-[2-methoxy-4-[(E)-prop-1-enyl]...)
Show SMILES COc1cc(\C=C\C)ccc1OCCCNC1CCCC1
Show InChI InChI=1S/C18H27NO2/c1-3-7-15-10-11-17(18(14-15)20-2)21-13-6-12-19-16-8-4-5-9-16/h3,7,10-11,14,16,19H,4-6,8-9,12-13H2,1-2H3/b7-3+
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n/an/an/an/a 1.17E+4n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94713
PNG
(1-[3-(4-isopropoxyphenoxy)propyl]azepane oxalate |...)
Show SMILES CC(C)Oc1ccc(OCCCN2CCCCCC2)cc1
Show InChI InChI=1S/C18H29NO2/c1-16(2)21-18-10-8-17(9-11-18)20-15-7-14-19-12-5-3-4-6-13-19/h8-11,16H,3-7,12-15H2,1-2H3
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n/an/an/an/a 1.24E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM51800
PNG
(4-(1H-indol-3-yl)-N-methyl-1,3-thiazol-2-amine | 4...)
Show SMILES CNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H11N3S/c1-13-12-15-11(7-16-12)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,13,15)
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n/an/an/an/a 4.99E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94714
PNG
(1-[2-[(4-isobutoxybenzyl)thio]ethyl]-3-phenyl-thio...)
Show SMILES CC(C)COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1
Show InChI InChI=1S/C20H26N2OS2/c1-16(2)14-23-19-10-8-17(9-11-19)15-25-13-12-21-20(24)22-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H2,21,22,24)
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n/an/an/an/a 6.37E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94715
PNG
(4-(4-bromanyl-2-methyl-phenoxy)-N-tert-butyl-butan...)
Show SMILES Cc1cc(Br)ccc1OCCCCNC(C)(C)C
Show InChI InChI=1S/C15H24BrNO/c1-12-11-13(16)7-8-14(12)18-10-6-5-9-17-15(2,3)4/h7-8,11,17H,5-6,9-10H2,1-4H3
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n/an/an/an/a 1.22E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM55571
PNG
(MLS000583547 | N-(3-chlorophenyl)-2-({2-[2-(5-meth...)
Show SMILES Cc1cncn1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(Cl)c3)n2n1
Show InChI InChI=1S/C23H20ClN7OS/c1-15-12-25-14-30(15)10-9-20-28-22-18-7-2-3-8-19(18)27-23(31(22)29-20)33-13-21(32)26-17-6-4-5-16(24)11-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,26,32)
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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94716
PNG
((E)-N-[6-(isopropylsulfamoyl)-1,3-benzothiazol-2-y...)
Show SMILES COc1cc(\C=C\C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)NC(C)C)cc(OC)c1OC
Show InChI InChI=1S/C22H25N3O6S2/c1-13(2)25-33(27,28)15-7-8-16-19(12-15)32-22(23-16)24-20(26)9-6-14-10-17(29-3)21(31-5)18(11-14)30-4/h6-13,25H,1-5H3,(H,23,24,26)/b9-6+
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n/an/an/an/a 9.21E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94717
PNG
(2-chloranyl-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)me...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccc2Cl)s1
Show InChI InChI=1S/C14H11ClN4O4S/c15-11-4-2-1-3-10(11)14(21)16-8-12(20)18-17-7-9-5-6-13(24-9)19(22)23/h1-7H,8H2,(H,16,21)(H,18,20)/b17-7+
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n/an/an/an/a 7.48E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94718
PNG
(MLS000391919 | N-(1-naphthalenyl)-5-nitro-2-thioph...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C15H10N2O3S/c18-15(13-8-9-14(21-13)17(19)20)16-12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,18)
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n/an/an/an/a 6.88E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94719
PNG
(MLS000723586 | N-[(Z)-(5-nitro-2-thienyl)methylene...)
Show SMILES CCOC(=O)NN=Cc1ccc(s1)[N+]([O-])=O
Show InChI InChI=1S/C8H9N3O4S/c1-2-15-8(12)10-9-5-6-3-4-7(16-6)11(13)14/h3-5H,2H2,1H3,(H,10,12)
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n/an/an/an/a 1.23E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94720
PNG
(1-[[1-(4-chlorobenzyl)pyrrol-2-yl]methyl]-3-(m-tol...)
Show SMILES Cc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C27H33ClN4S/c1-22-7-4-8-25(19-22)29-27(33)32(18-6-16-30-14-2-3-15-30)21-26-9-5-17-31(26)20-23-10-12-24(28)13-11-23/h4-5,7-13,17,19H,2-3,6,14-16,18,20-21H2,1H3,(H,29,33)
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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94721
PNG
(3-[2-(pentylamino)ethanoylamino]-N-[3-(trifluorome...)
Show SMILES CCCCCNCC(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H24F3N3O2/c1-2-3-4-11-25-14-19(28)26-17-9-5-7-15(12-17)20(29)27-18-10-6-8-16(13-18)21(22,23)24/h5-10,12-13,25H,2-4,11,14H2,1H3,(H,26,28)(H,27,29)
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n/an/an/an/a 1.16E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM90365
PNG
(9,10-dimethoxy-3,4-dihydro-2H-[1,3]thiazino[3'...)
Show SMILES COc1cc2[nH]c3c(nc4SCCCn4c3=O)c2cc1OC
Show InChI InChI=1S/C15H15N3O3S/c1-20-10-6-8-9(7-11(10)21-2)16-13-12(8)17-15-18(14(13)19)4-3-5-22-15/h6-7,16H,3-5H2,1-2H3
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n/an/an/an/a 6.47E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94722
PNG
(MLS000587421 | N-[1-(5-Nitro-thiophen-2-yl)-meth-(...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccc2)s1
Show InChI InChI=1S/C14H12N4O4S/c19-12(9-15-14(20)10-4-2-1-3-5-10)17-16-8-11-6-7-13(23-11)18(21)22/h1-8H,9H2,(H,15,20)(H,17,19)/b16-8+
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n/an/an/an/a 6.46E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94723
PNG
(MLS000662117 | N'-(4-amoxyphenyl)-N-[(1-ethylpyrro...)
Show SMILES CCCCCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1
Show InChI InChI=1S/C20H31N3O3/c1-3-5-6-14-26-18-11-9-16(10-12-18)22-20(25)19(24)21-15-17-8-7-13-23(17)4-2/h9-12,17H,3-8,13-15H2,1-2H3,(H,21,24)(H,22,25)
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n/an/an/an/a 8.54E+3n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94724
PNG
(2-[[4-(2-chloro-6-fluoro-benzyl)oxy-3-methoxy-benz...)
Show SMILES COc1cc(CNCCN(C)C)ccc1OCc1c(F)cccc1Cl
Show InChI InChI=1S/C19H24ClFN2O2/c1-23(2)10-9-22-12-14-7-8-18(19(11-14)24-3)25-13-15-16(20)5-4-6-17(15)21/h4-8,11,22H,9-10,12-13H2,1-3H3
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n/an/an/an/a 1.80E+4n/an/an/an/a



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PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94725
PNG
(1-(4-ethylphenyl)-2-[(4-ethylpiperazin-1-yl)acetyl...)
Show SMILES CCN1CCN(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(CC)cc2)CC1
Show InChI InChI=1S/C27H34N4O/c1-3-20-9-11-21(12-10-20)27-26-23(22-7-5-6-8-24(22)28-26)13-14-31(27)25(32)19-30-17-15-29(4-2)16-18-30/h5-12,27-28H,3-4,13-19H2,1-2H3
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94726
PNG
(1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl...)
Show SMILES COCCN1CCC(CNCc2cn(nc2-c2ccccc2)-c2cc(C)ccc2C)C1
Show InChI InChI=1S/C26H34N4O/c1-20-9-10-21(2)25(15-20)30-19-24(26(28-30)23-7-5-4-6-8-23)17-27-16-22-11-12-29(18-22)13-14-31-3/h4-10,15,19,22,27H,11-14,16-18H2,1-3H3
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94727
PNG
(2-hydroxy-N-[(Z)-1-(5-nitro-2-furanyl)ethylideneam...)
Show SMILES CC(=NNC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C20H17N3O5/c1-14(17-12-13-18(28-17)23(26)27)21-22-19(24)20(25,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,25H,1H3,(H,22,24)
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n/an/an/an/a 1.27E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94728
PNG
(4-(4-acetylphenyl)-N-(4-isopropylphenyl)piperazine...)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2ccc(cc2)C(C)=O)cc1
Show InChI InChI=1S/C22H27N3O2/c1-16(2)18-4-8-20(9-5-18)23-22(27)25-14-12-24(13-15-25)21-10-6-19(7-11-21)17(3)26/h4-11,16H,12-15H2,1-3H3,(H,23,27)
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n/an/an/an/a 1.28E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94729
PNG
(1-[3-[(1-benzyl-4-piperidyl)amino]-3-keto-propyl]-...)
Show SMILES CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c1C
Show InChI InChI=1S/C29H34FN3O3/c1-3-36-29(35)26-19-27(23-9-11-24(30)12-10-23)33(21(26)2)18-15-28(34)31-25-13-16-32(17-14-25)20-22-7-5-4-6-8-22/h4-12,19,25H,3,13-18,20H2,1-2H3,(H,31,34)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94730
PNG
(MLS000703499 | N-(2-fluorophenyl)-5-nitro-2-thioph...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)Nc1ccccc1F
Show InChI InChI=1S/C11H7FN2O3S/c12-7-3-1-2-4-8(7)13-11(15)9-5-6-10(18-9)14(16)17/h1-6H,(H,13,15)
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n/an/an/an/a 8.89E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94731
PNG
(4-(3-naphthalen-1-yl-1H-pyrazol-5-yl)piperidine | ...)
Show SMILES C1CC(CCN1)c1cc(n[nH]1)-c1cccc2ccccc12
Show InChI InChI=1S/C18H19N3/c1-2-6-15-13(4-1)5-3-7-16(15)18-12-17(20-21-18)14-8-10-19-11-9-14/h1-7,12,14,19H,8-11H2,(H,20,21)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94732
PNG
((E)-3-[4-(2-chloro-6-fluoro-benzyl)oxyphenyl]-N-[3...)
Show SMILES CN(C)CCCNC(=O)\C=C\c1ccc(OCc2c(F)cccc2Cl)cc1
Show InChI InChI=1S/C21H24ClFN2O2/c1-25(2)14-4-13-24-21(26)12-9-16-7-10-17(11-8-16)27-15-18-19(22)5-3-6-20(18)23/h3,5-12H,4,13-15H2,1-2H3,(H,24,26)/b12-9+
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n/an/an/an/a 9.37E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94733
PNG
(MLS001061376 | N-[2-(dimethylamino)-2-(4-ethylphen...)
Show SMILES CCc1ccc(cc1)C(CNC(=O)c1ccc2c(c1)[nH]c(=S)n(-c1ccccc1F)c2=O)N(C)C
Show InChI InChI=1S/C27H27FN4O2S/c1-4-17-9-11-18(12-10-17)24(31(2)3)16-29-25(33)19-13-14-20-22(15-19)30-27(35)32(26(20)34)23-8-6-5-7-21(23)28/h5-15,24H,4,16H2,1-3H3,(H,29,33)(H,30,35)
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n/an/an/an/a 1.90E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94734
PNG
(5-[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)s...)
Show SMILES Cc1sc2nc(C)nc(SCC(=O)Nc3cc(cc(c3)C(N)=O)C(N)=O)c2c1C
Show InChI InChI=1S/C19H19N5O3S2/c1-8-9(2)29-19-15(8)18(22-10(3)23-19)28-7-14(25)24-13-5-11(16(20)26)4-12(6-13)17(21)27/h4-6H,7H2,1-3H3,(H2,20,26)(H2,21,27)(H,24,25)
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n/an/an/an/a 2.85E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94735
PNG
(3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydr...)
Show SMILES CN(C)CCCNc1nc(nc2sc3CCCCc3c12)-n1nc(C)cc1C
Show InChI InChI=1S/C20H28N6S/c1-13-12-14(2)26(24-13)20-22-18(21-10-7-11-25(3)4)17-15-8-5-6-9-16(15)27-19(17)23-20/h12H,5-11H2,1-4H3,(H,21,22,23)
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n/an/an/an/a 1.61E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM63775
PNG
(3-(8-Imino-7-phenyl-7H,8H-12-oxa-9,11-diaza-benzo[...)
Show SMILES OCCCn1cnc2Oc3c(ccc4ccccc34)C(c3ccccc3)c2c1=N
Show InChI InChI=1S/C24H21N3O2/c25-23-21-20(17-8-2-1-3-9-17)19-12-11-16-7-4-5-10-18(16)22(19)29-24(21)26-15-27(23)13-6-14-28/h1-5,7-12,15,20,25,28H,6,13-14H2
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94736
PNG
(3-(4-chlorophenyl)-5-methyl-N-(2-pyridinylmethyl)-...)
Show SMILES Cc1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1
Show InChI InChI=1S/C19H16ClN5/c1-13-10-18(22-11-16-4-2-3-9-21-16)25-19(24-13)17(12-23-25)14-5-7-15(20)8-6-14/h2-10,12,22H,11H2,1H3
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n/an/an/an/a 3.48E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM37952
PNG
(1-(3,4-Dichloro-phenyl)-2-[2-imino-3-(2-morpholin-...)
Show SMILES Clc1ccc(cc1Cl)C(=O)Cn1c2ccccc2n(CCN2CCOCC2)c1=N
Show InChI InChI=1S/C21H22Cl2N4O2/c22-16-6-5-15(13-17(16)23)20(28)14-27-19-4-2-1-3-18(19)26(21(27)24)8-7-25-9-11-29-12-10-25/h1-6,13,24H,7-12,14H2
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n/an/an/an/a 4.71E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM72784
PNG
(4-[acetyl(phenylsulfonyl)amino]-2-chloro-1-naphthy...)
Show SMILES CC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C20H16ClNO5S/c1-13(23)22(28(25,26)15-8-4-3-5-9-15)19-12-18(21)20(27-14(2)24)17-11-7-6-10-16(17)19/h3-12H,1-2H3
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n/an/an/an/a 3.17E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM84297
PNG
(1-(4-bromophenyl)-2-(2-imino-3-methyl-1-benzimidaz...)
Show SMILES Cn1c2ccccc2n(CC(=O)c2ccc(Br)cc2)c1=N
Show InChI InChI=1S/C16H14BrN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
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n/an/an/an/a 4.27E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94737
PNG
(1-(4-chlorophenyl)-2-(2-imino-3-propyl-1-benzimida...)
Show SMILES CCCn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N
Show InChI InChI=1S/C18H18ClN3O/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13/h3-10,20H,2,11-12H2,1H3
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n/an/an/an/a 3.36E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94738
PNG
(MLS001209939 | N-(4,5-Dihydro-1H-imidazol-2-yl)-N&...)
Show SMILES CCCCCOc1ccc(cc1)C(C)=NNC1=NCCN1
Show InChI InChI=1S/C16H24N4O/c1-3-4-5-12-21-15-8-6-14(7-9-15)13(2)19-20-16-17-10-11-18-16/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,20)
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n/an/an/an/a 5.81E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94739
PNG
(2-[2-azanylidene-3-[2-(diethylamino)ethyl]benzimid...)
Show SMILES CCN(CC)CCn1c2ccccc2n(CC(=O)c2ccc(C)cc2)c1=N
Show InChI InChI=1S/C22H28N4O/c1-4-24(5-2)14-15-25-19-8-6-7-9-20(19)26(22(25)23)16-21(27)18-12-10-17(3)11-13-18/h6-13,23H,4-5,14-16H2,1-3H3
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n/an/an/an/a 2.45E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94740
PNG
(1-(4-chlorophenyl)-2-(2-imino-3-prop-2-enyl-1-benz...)
Show SMILES Clc1ccc(cc1)C(=O)Cn1c2ccccc2n(CC=C)c1=N
Show InChI InChI=1S/C18H16ClN3O/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13/h2-10,20H,1,11-12H2
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n/an/an/an/a 4.16E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94741
PNG
(1-(3-chloranyl-4-fluoranyl-phenyl)-3-[[1-[(3-methy...)
Show SMILES Cc1cccc(CN2CCC(CNC(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
Show InChI InChI=1S/C21H25ClFN3O/c1-15-3-2-4-17(11-15)14-26-9-7-16(8-10-26)13-24-21(27)25-18-5-6-20(23)19(22)12-18/h2-6,11-12,16H,7-10,13-14H2,1H3,(H2,24,25,27)
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n/an/an/an/a 8.57E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94742
PNG
(4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-3...)
Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(NC2CCCCCC2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H30N4O4S/c1-21(2)13-7-12-19-27(25,26)16-10-11-17(18(14-16)22(23)24)20-15-8-5-3-4-6-9-15/h10-11,14-15,19-20H,3-9,12-13H2,1-2H3
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n/an/an/an/a 6.11E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM64181
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-(2-methoxyethyl)-1,3-t...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NCCOC)n1
Show InChI InChI=1S/C16H19N3OS/c1-3-11-5-4-6-12-13(9-18-15(11)12)14-10-21-16(19-14)17-7-8-20-2/h4-6,9-10,18H,3,7-8H2,1-2H3,(H,17,19)
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n/an/an/an/a 4.75E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94645
PNG
(MLS-0356781.0001 | N-butan-2-yl-4-(1H-indol-3-yl)-...)
Show SMILES CCC(C)Nc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H17N3S/c1-3-10(2)17-15-18-14(9-19-15)12-8-16-13-7-5-4-6-11(12)13/h4-10,16H,3H2,1-2H3,(H,17,18)
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n/an/an/an/a 4.36E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94650
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-prop-2-enyl-1,3-thiazo...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NCC=C)n1
Show InChI InChI=1S/C16H17N3S/c1-3-8-17-16-19-14(10-20-16)13-9-18-15-11(4-2)6-5-7-12(13)15/h3,5-7,9-10,18H,1,4,8H2,2H3,(H,17,19)
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PCBioAssay
n/an/an/an/a 4.50E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
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