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PubChem AID 651553

Compile Data Set for Download or QSAR

Found 232 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
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a>205n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93514
PNG
((3Z,5Z)-3,5-bis(3,4-dichlorobenzylidene)-1-(3-morp...)
Show SMILES Clc1ccc(\C=C2\CN(C\C(=C\c3ccc(Cl)c(Cl)c3)C2=O)C(=O)CCN2CCOCC2)cc1Cl
Show InChI InChI=1S/C26H24Cl4N2O3/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18/h1-4,11-14H,5-10,15-16H2/b19-11-,20-12-
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM67266
PNG
(4-chloranyl-1-ethyl-3-nitro-quinolin-2-one | 4-chl...)
Show SMILES CCn1c2ccccc2c(Cl)c([N+]([O-])=O)c1=O
Show InChI InChI=1S/C11H9ClN2O3/c1-2-13-8-6-4-3-5-7(8)9(12)10(11(13)15)14(16)17/h3-6H,2H2,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM80083
PNG
(3'-ketospiro[1,3-dithiole-2,7'-dithiolo[4,3-b]thio...)
Show SMILES COC(=O)C1=C(SC2(S1)c1ssc(=O)c1SC(C(=O)OC)=C2C(=O)OC)C(=O)OC
Show InChI InChI=1S/C16H12O9S5/c1-22-11(17)5-6(12(18)23-2)26-9-10(29-30-15(9)21)16(5)27-7(13(19)24-3)8(28-16)14(20)25-4/h1-4H3
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n/an/a 727n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM88687
PNG
(4-(keto-methyl-oxido-sulfuraniumyl)-3-nitro-benzoi...)
Show InChI InChI=1S/C21H26N2O7S/c1-11(20(24)22-19-15-6-12-5-13(8-15)9-16(19)7-12)30-21(25)14-3-4-18(31(2,28)29)17(10-14)23(26)27/h3-4,10-13,15-16,19H,5-9H2,1-2H3,(H-,22,24,28,29)
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n/an/a 800n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM58440
PNG
(2-[[5-(2-ethyl-5-methyl-3-pyrazolyl)-4-methyl-1,2,...)
Show SMILES CCn1nc(C)cc1-c1nnc(Sc2ncc(s2)[N+]([O-])=O)n1C
Show InChI InChI=1S/C12H13N7O2S2/c1-4-18-8(5-7(2)16-18)10-14-15-11(17(10)3)23-12-13-6-9(22-12)19(20)21/h5-6H,4H2,1-3H3
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM41585
PNG
((E)-4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazo...)
Show SMILES CC(C)(C)C(=O)C(=C/c1cccc(c1)[N+]([O-])=O)\n1cncn1
Show InChI InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3/b13-8+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM68076
PNG
(4,5-bis(chloranyl)-2-[6-(2-methylphenoxy)pyrimidin...)
Show SMILES Cc1ccccc1Oc1cc(ncn1)-n1ncc(Cl)c(Cl)c1=O
Show InChI InChI=1S/C15H10Cl2N4O2/c1-9-4-2-3-5-11(9)23-13-6-12(18-8-19-13)21-15(22)14(17)10(16)7-20-21/h2-8H,1H3
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM41609
PNG
((4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-methylb...)
Show SMILES Cc1ccc(cc1)C(=O)OCn1ncc(Cl)c(Cl)c1=O
Show InChI InChI=1S/C13H10Cl2N2O3/c1-8-2-4-9(5-3-8)13(19)20-7-17-12(18)11(15)10(14)6-16-17/h2-6H,7H2,1H3
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM54804
PNG
(2-[1-[(Z)-1-(4-bromobenzoyl)-2-(2-furyl)vinyl]-2-p...)
Show SMILES Brc1ccc(cc1)C(=O)C(=C\c1ccco1)\N1C=CC=CC1=C(C#N)C#N
Show InChI InChI=1S/C21H12BrN3O2/c22-17-8-6-15(7-9-17)21(26)20(12-18-4-3-11-27-18)25-10-2-1-5-19(25)16(13-23)14-24/h1-12H/b20-12-
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM46457
PNG
((Z)-4,4-Dimethyl-1-(3-nitro-phenyl)-2-[1,2,4]triaz...)
Show SMILES CC(C)(C)C(=O)C(=C\c1cccc(c1)[N+]([O-])=O)\n1cncn1
Show InChI InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3/b13-8-
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93528
PNG
((1S,4R,6S,6aR,9R,11bS)-methyl 1-acetoxy-6-hydroxy-...)
Show SMILES COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)C3CC[C@@H]4C[C@@]3([C@@H](O)CC12)C(=O)C4=C
Show InChI InChI=1S/C23H32O6/c1-12-14-6-7-15-22(4)16(10-17(25)23(15,11-14)19(12)26)21(3,20(27)28-5)9-8-18(22)29-13(2)24/h14-18,25H,1,6-11H2,2-5H3/t14-,15?,16?,17+,18+,21-,22+,23-/m1/s1
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM81246
PNG
((3E,5E)-1,1-diketo-3,5-bis(4-nitrobenzylidene)thia...)
Show SMILES [O-][N+](=O)c1ccc(\C=C2\CS(=O)(=O)C\C(=C\c3ccc(cc3)[N+]([O-])=O)C2=O)cc1
Show InChI InChI=1S/C19H14N2O7S/c22-19-15(9-13-1-5-17(6-2-13)20(23)24)11-29(27,28)12-16(19)10-14-3-7-18(8-4-14)21(25)26/h1-10H,11-12H2/b15-9-,16-10-
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n/an/a 930n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM60237
PNG
(2-[1-[(Z)-1-(2-furanyl)-3-oxo-3-(4-phenylphenyl)pr...)
Show SMILES O=C(\C(=C\c1ccco1)N1C=CC=CC1=C(C#N)C#N)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H17N3O2/c28-18-23(19-29)25-10-4-5-15-30(25)26(17-24-9-6-16-32-24)27(31)22-13-11-21(12-14-22)20-7-2-1-3-8-20/h1-17H/b26-17-
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM34180
PNG
(3-(3,4-dimethoxyphenyl)-1-[(pentafluorophenyl)sulf...)
Show SMILES COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C17H12F5N3O4S/c1-28-9-4-3-7(5-10(9)29-2)8-6-11(23)25(24-8)30(26,27)17-15(21)13(19)12(18)14(20)16(17)22/h3-6H,23H2,1-2H3
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM59054
PNG
(4-[(7-chloranyl-4-nitro-1,3-dihydro-2,1,3-benzoxad...)
Show SMILES [O-]c1ccc(Nc2cc(Cl)c3[nH+]onc3c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H7ClN4O4/c13-8-5-9(14-6-1-3-7(18)4-2-6)12(17(19)20)11-10(8)15-21-16-11/h1-5,14,18H
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM53797
PNG
(2-[1-[(Z)-1-(2-furanyl)-3-oxo-3-phenylprop-1-en-2-...)
Show SMILES O=C(\C(=C\c1ccco1)N1C=CC=CC1=C(C#N)C#N)c1ccccc1
Show InChI InChI=1S/C21H13N3O2/c22-14-17(15-23)19-10-4-5-11-24(19)20(13-18-9-6-12-26-18)21(25)16-7-2-1-3-8-16/h1-13H/b20-13-
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM61664
PNG
(1-anilino-3-(4-chlorophenyl)-1H-pyrrole-2,5-dione ...)
Show SMILES Clc1ccc(cc1)C1=CC(=O)N(Nc2ccccc2)C1=O
Show InChI InChI=1S/C16H11ClN2O2/c17-12-8-6-11(7-9-12)14-10-15(20)19(16(14)21)18-13-4-2-1-3-5-13/h1-10,18H
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93512
PNG
(4-keto-1,3-diphenyl-6-(2-pyrrolidinoethylthio)-2-t...)
Show SMILES CCOC(=O)c1c(SCCN2CCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C25H27N3O3S2/c1-2-31-24(30)21-22(29)27(19-11-5-3-6-12-19)25(32)28(20-13-7-4-8-14-20)23(21)33-18-17-26-15-9-10-16-26/h3-8,11-14H,2,9-10,15-18H2,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM71504
PNG
(1-(5-chlorobenzofurazan-4-yl)sulfonylisonipecotic ...)
Show SMILES CCOC(=O)C1CCN(CC1)S(=O)(=O)c1c(Cl)ccc2nonc12
Show InChI InChI=1S/C14H16ClN3O5S/c1-2-22-14(19)9-5-7-18(8-6-9)24(20,21)13-10(15)3-4-11-12(13)17-23-16-11/h3-4,9H,2,5-8H2,1H3
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n/an/a 1.12E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM42532
PNG
(2-[1-[(Z)-1-(4-chlorobenzoyl)-2-(2-furyl)vinyl]-2-...)
Show SMILES Clc1ccc(cc1)C(=O)C(=C\c1ccco1)\N1C=CC=CC1=C(C#N)C#N
Show InChI InChI=1S/C21H12ClN3O2/c22-17-8-6-15(7-9-17)21(26)20(12-18-4-3-11-27-18)25-10-2-1-5-19(25)16(13-23)14-24/h1-12H/b20-12-
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n/an/a 1.13E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM71379
PNG
(3,4-bis(chloranyl)-6-phenyl-pyran-2-one | 3,4-dich...)
Show SMILES Clc1cc(oc(=O)c1Cl)-c1ccccc1
Show InChI InChI=1S/C11H6Cl2O2/c12-8-6-9(15-11(14)10(8)13)7-4-2-1-3-5-7/h1-6H
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n/an/a 1.15E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM68080
PNG
(4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)p...)
Show SMILES COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O
Show InChI InChI=1S/C10H8Br2N4O3/c1-18-6-3-7(19-2)15-10(14-6)16-9(17)8(12)5(11)4-13-16/h3-4H,1-2H3
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n/an/a 1.18E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM83275
PNG
(MLS002701540 | SMR001565141 | cid_457901)
Show SMILES CC(=O)OCC1(C)CCCC23COC(O)(C(O)C12)C12C(O)C(CCC31)C(=C)C2=O
Show InChI InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3
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n/an/a 1.19E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM80085
PNG
(10-(diiodomethylene)phenanthren-9-one | 10-(diiodo...)
Show SMILES IC(I)=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C15H8I2O/c16-15(17)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)18/h1-8H
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n/an/a 1.20E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM80701
PNG
(2-(1,4-diketo-2-naphthyl)-2-methyl-propionaldehyde...)
Show SMILES CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C14H12O3/c1-14(2,8-15)11-7-12(16)9-5-3-4-6-10(9)13(11)17/h3-8H,1-2H3
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n/an/a 1.23E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM77570
PNG
(3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-prop-2-en...)
Show SMILES [O-][N+](=O)c1cnc(Sc2n[nH]c(=O)n2CC=C)s1
Show InChI InChI=1S/C8H7N5O3S2/c1-2-3-12-6(14)10-11-7(12)18-8-9-4-5(17-8)13(15)16/h2,4H,1,3H2,(H,10,14)
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n/an/a 1.32E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93522
PNG
(2-[4-morpholinyl(phenyl)methylidene]-3H-inden-1-on...)
Show SMILES O=C1C(Cc2ccccc12)=C(N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C20H19NO2/c22-20-17-9-5-4-8-16(17)14-18(20)19(15-6-2-1-3-7-15)21-10-12-23-13-11-21/h1-9H,10-14H2
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n/an/a 1.35E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM67158
PNG
(9-(2,4-dihydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,...)
Show SMILES CC1(C)CC(=O)C2=C(C1)OC1=C(C2c2ccc(O)cc2O)C(=O)CC(C)(C)C1
Show InChI InChI=1S/C23H26O5/c1-22(2)8-15(26)20-17(10-22)28-18-11-23(3,4)9-16(27)21(18)19(20)13-6-5-12(24)7-14(13)25/h5-7,19,24-25H,8-11H2,1-4H3
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n/an/a 1.36E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93505
PNG
(MLS002701772 | SMR001565366 | cid_3795051)
Show SMILES COC(=O)C1(C)CCCC2(C)C3CCC4(O)CC3(CCC12)C(=O)C4=C
Show InChI InChI=1S/C21H30O4/c1-13-16(22)20-10-6-14-18(2,15(20)7-11-21(13,24)12-20)8-5-9-19(14,3)17(23)25-4/h14-15,24H,1,5-12H2,2-4H3
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n/an/a 1.36E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM60990
PNG
(MLS001336050 | SMR000875330 | Thimerosal | cid_166...)
Show SMILES CC[Hg]Sc1ccccc1C([O-])=O
Show InChI InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2
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n/an/a 1.40E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93533
PNG
((6aR,11aS)-9-chloro-6-cyclohexyl-5-keto-6a,11-dihy...)
Show SMILES CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc21
Show InChI InChI=1S/C25H26ClNO3/c1-2-30-24(29)25-15-16-14-17(26)12-13-19(16)22(25)27(18-8-4-3-5-9-18)23(28)20-10-6-7-11-21(20)25/h6-7,10-14,18,22H,2-5,8-9,15H2,1H3/t22-,25+/m1/s1
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n/an/a 1.45E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM72932
PNG
((5Z)-5-(4-chloro-3-nitro-benzylidene)-3-[2-(dimeth...)
Show SMILES COc1ccc(cc1)\N=C1\S\C(=C/c2ccc(Cl)c(c2)[N+]([O-])=O)C(=O)N1CCN(C)C
Show InChI InChI=1S/C21H21ClN4O4S/c1-24(2)10-11-25-20(27)19(13-14-4-9-17(22)18(12-14)26(28)29)31-21(25)23-15-5-7-16(30-3)8-6-15/h4-9,12-13H,10-11H2,1-3H3/b19-13-,23-21+
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n/an/a 1.50E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93466
PNG
(1-(4-fluoranyl-3-nitro-phenyl)sulfonylazepane | 1-...)
Show SMILES [O-][N+](=O)c1cc(ccc1F)S(=O)(=O)N1CCCCCC1
Show InChI InChI=1S/C12H15FN2O4S/c13-11-6-5-10(9-12(11)15(16)17)20(18,19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2
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n/an/a 1.53E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM33080
PNG
(2-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...)
Show SMILES CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C18H15N5O5S2/c1-2-14(24)27-8-7-19-11-9-13(15-16(22-28-21-15)17(11)23(25)26)30-18-20-10-5-3-4-6-12(10)29-18/h3-6,9,19H,2,7-8H2,1H3
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n/an/a 1.54E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM65997
PNG
((4Z)-3-methyl-4-[(1-phenyl-3-thiophen-2-yl-4-pyraz...)
Show SMILES C=c1[nH][nH]c(=O)c1=Cc1cn(nc1-c1cccs1)-c1ccccc1
Show InChI InChI=1S/C18H12N4OS/c1-12-15(18(23)20-19-12)10-13-11-22(14-6-3-2-4-7-14)21-17(13)16-8-5-9-24-16/h2-11H,1H2
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n/an/a 1.55E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93478
PNG
((3Z)-3-[(3Z)-2-keto-3-(2-ketoindolin-3-ylidene)pro...)
Show SMILES O=C(\C=C1/C(=O)Nc2ccccc12)/C=C1\C(=O)Nc2ccccc12
Show InChI InChI=1S/C19H12N2O3/c22-11(9-14-12-5-1-3-7-16(12)20-18(14)23)10-15-13-6-2-4-8-17(13)21-19(15)24/h1-10H,(H,20,23)(H,21,24)/b14-9-,15-10-
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n/an/a 1.55E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93542
PNG
((6aR,11aS)-6-cyclohexyl-3-methoxy-9-methyl-5-oxo-6...)
Show SMILES CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc21
Show InChI InChI=1S/C27H31NO4/c1-4-32-26(30)27-16-18-14-17(2)10-12-21(18)24(27)28(19-8-6-5-7-9-19)25(29)22-15-20(31-3)11-13-23(22)27/h10-15,19,24H,4-9,16H2,1-3H3/t24-,27+/m1/s1
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n/an/a 1.62E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93493
PNG
(MLS001099311 | N-[2-[(5Z)-5-(4-chloro-3-nitro-benz...)
Show SMILES [O-][N+](=O)c1cc(\C=C2/SC(=O)N(CCNC(=O)C3=COCCO3)C2=O)ccc1Cl
Show InChI InChI=1S/C17H14ClN3O7S/c18-11-2-1-10(7-12(11)21(25)26)8-14-16(23)20(17(24)29-14)4-3-19-15(22)13-9-27-5-6-28-13/h1-2,7-9H,3-6H2,(H,19,22)/b14-8-
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n/an/a 1.62E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93507
PNG
(MLS002701874 | SMR001565464 | cid_341502)
Show SMILES COC(=O)C1=C(C2OC1c1cc3ccccc3cc21)C(=O)OC
Show InChI InChI=1S/C18H14O5/c1-21-17(19)13-14(18(20)22-2)16-12-8-10-6-4-3-5-9(10)7-11(12)15(13)23-16/h3-8,15-16H,1-2H3
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n/an/a 1.63E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM79544
PNG
(1-[1-(4-methoxyphenyl)-2-nitro-ethyl]-3,5-dimethyl...)
Show SMILES COc1ccc(cc1)C(C[N+]([O-])=O)n1nc(C)cc1C
Show InChI InChI=1S/C14H17N3O3/c1-10-8-11(2)17(15-10)14(9-16(18)19)12-4-6-13(20-3)7-5-12/h4-8,14H,9H2,1-3H3
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n/an/a 1.63E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM54724
PNG
(1-anilino-3-phenyl-1H-pyrrole-2,5-dione | 1-anilin...)
Show SMILES O=C1C=C(C(=O)N1Nc1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H12N2O2/c19-15-11-14(12-7-3-1-4-8-12)16(20)18(15)17-13-9-5-2-6-10-13/h1-11,17H
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n/an/a 1.68E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM72561
PNG
(1-(4-methylanilino)-3-phenylpyrrole-2,5-dione | 1-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O2/c1-12-7-9-14(10-8-12)18-19-16(20)11-15(17(19)21)13-5-3-2-4-6-13/h2-11,18H,1H3
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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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM48011
PNG
(1-benzyl-5-[(E)-2-nitroethenyl]indole | 1-benzyl-5...)
Show SMILES [O-][N+](=O)\C=C\c1ccc2n(Cc3ccccc3)ccc2c1
Show InChI InChI=1S/C17H14N2O2/c20-19(21)11-8-14-6-7-17-16(12-14)9-10-18(17)13-15-4-2-1-3-5-15/h1-12H,13H2/b11-8+
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n/an/a 1.74E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50164
PNG
(1-ethoxy-4-(2-nitrovinyl)naphthalene | 1-ethoxy-4-...)
Show SMILES CCOc1ccc(\C=C\[N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C14H13NO3/c1-2-18-14-8-7-11(9-10-15(16)17)12-5-3-4-6-13(12)14/h3-10H,2H2,1H3/b10-9+
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n/an/a 1.76E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM65213
PNG
(4-[[2-(4,5-dichloro-6-keto-pyridazin-1-yl)acetyl]a...)
Show SMILES CCOC(=O)c1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
Show InChI InChI=1S/C15H13Cl2N3O4/c1-2-24-15(23)9-3-5-10(6-4-9)19-12(21)8-20-14(22)13(17)11(16)7-18-20/h3-7H,2,8H2,1H3,(H,19,21)
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n/an/a 1.77E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM42060
PNG
(4,5-bis(chloranyl)-2-[2-(4-naphthalen-2-ylsulfonyl...)
Show SMILES Clc1cnn(CC(=O)N2CCN(CC2)S(=O)(=O)c2ccc3ccccc3c2)c(=O)c1Cl
Show InChI InChI=1S/C20H18Cl2N4O4S/c21-17-12-23-26(20(28)19(17)22)13-18(27)24-7-9-25(10-8-24)31(29,30)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12H,7-10,13H2
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n/an/a 1.77E+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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(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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PCBioAssay
n/an/a 1.78E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM66727
PNG
(3-pyridinecarboxylic acid [2-methoxy-4-[(E)-2-nitr...)
Show SMILES COc1cc(\C=C\[N+]([O-])=O)ccc1OC(=O)c1cccnc1
Show InChI InChI=1S/C15H12N2O5/c1-21-14-9-11(6-8-17(19)20)4-5-13(14)22-15(18)12-3-2-7-16-10-12/h2-10H,1H3/b8-6+
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n/an/a 1.82E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM93467
PNG
(2-(4-brosylpiperazino)-N-[(E)-(4-chloro-3-nitro-be...)
Show SMILES [O-][N+](=O)c1cc(\C=N\NC(=O)CN2CCN(CC2)S(=O)(=O)c2ccc(Br)cc2)ccc1Cl
Show InChI InChI=1S/C19H19BrClN5O5S/c20-15-2-4-16(5-3-15)32(30,31)25-9-7-24(8-10-25)13-19(27)23-22-12-14-1-6-17(21)18(11-14)26(28)29/h1-6,11-12H,7-10,13H2,(H,23,27)/b22-12+
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n/an/a 1.83E+3n/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/Q2T15278
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%