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PubChem AID 743253

Compile Data Set for Download or QSAR

Found 235 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
ADAM17


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 25.4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50308030
PNG
(5-chloro-7-((4-ethoxyphenyl)(pyridin-3-ylamino)met...)
Show SMILES CCOc1ccc(cc1)C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3
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n/an/a 9.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM65996
PNG
((6E)-4-nitro-6-[(2-pyridin-2-ylhydrazinyl)methylid...)
Show SMILES [O-][N+](=O)c1ccc(=O)[c-](C[NH+]=Nc2ccccn2)c1
Show InChI InChI=1S/C12H9N4O3/c17-11-5-4-10(16(18)19)7-9(11)8-14-15-12-3-1-2-6-13-12/h1-7H,8H2/q-1/p+1
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n/an/a 9.75E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM100259
PNG
(2-hydroxy-3-[(E)-3-(4-nitrophenyl)-1-oxoprop-2-eny...)
Show SMILES Oc1c(ccccc1=O)C(=O)\C=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C16H11NO5/c18-14(13-3-1-2-4-15(19)16(13)20)10-7-11-5-8-12(9-6-11)17(21)22/h1-10H,(H,19,20)/b10-7+
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n/an/a 1.18E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM53156
PNG
((5E)-5-[(5-bromanyl-1H-indol-3-yl)methylidene]-1-(...)
Show SMILES COc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)c(OC)c1
Show InChI InChI=1S/C21H16BrN3O5/c1-29-13-4-6-17(18(9-13)30-2)25-20(27)15(19(26)24-21(25)28)7-11-10-23-16-5-3-12(22)8-14(11)16/h3-10,23H,1-2H3,(H,24,26,28)
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n/an/a 1.20E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113849
PNG
(4-methyl-N-(tosylmethyl)thiobenzamide | 4-methyl-N...)
Show SMILES Cc1ccc(cc1)C(=S)NCS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H17NO2S2/c1-12-3-7-14(8-4-12)16(20)17-11-21(18,19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,17,20)
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n/an/a 1.45E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM48862
PNG
(6-[(3,4-dichlorophenyl)(1-pyrrolidinyl)methyl]-1,3...)
Show SMILES Oc1cc2OCOc2cc1C(N1CCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H17Cl2NO3/c19-13-4-3-11(7-14(13)20)18(21-5-1-2-6-21)12-8-16-17(9-15(12)22)24-10-23-16/h3-4,7-9,18,22H,1-2,5-6,10H2
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n/an/a 2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113909
PNG
(2-N'-[4-(2-chloroethyl)phenyl]sulfonyl-1-N'-phenyl...)
Show SMILES ClCCc1ccc(cc1)S(=O)(=O)NNC(=O)C(=O)NNc1ccccc1
Show InChI InChI=1S/C16H17ClN4O4S/c17-11-10-12-6-8-14(9-7-12)26(24,25)21-20-16(23)15(22)19-18-13-4-2-1-3-5-13/h1-9,18,21H,10-11H2,(H,19,22)(H,20,23)
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n/an/a 2.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113897
PNG
((2E)-4-ethyl-2-(2,3,3-trichloro-1-nitro-prop-2-eny...)
Show SMILES CCC1COC(=[NH+]1)C(=C(/Cl)[C-](Cl)Cl)\[N+]([O-])=O
Show InChI InChI=1S/C8H8Cl3N2O3/c1-2-4-3-16-8(12-4)6(13(14)15)5(9)7(10)11/h4H,2-3H2,1H3/q-1/p+1/b6-5+
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n/an/a 2.79E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50100
PNG
((5E)-5-[[4-(4-methylphenyl)-2-thiophen-2-yl-4H-1-b...)
Show SMILES Cc1ccc(cc1)C1C(C=C2SC(S)=NC2=O)=C(Oc2ccccc12)c1cccs1
Show InChI InChI=1S/C24H17NO2S3/c1-14-8-10-15(11-9-14)21-16-5-2-3-6-18(16)27-22(19-7-4-12-29-19)17(21)13-20-23(26)25-24(28)30-20/h2-13,21H,1H3,(H,25,26,28)
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n/an/a 3.37E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113831
PNG
(4-N,4-N-dicyclohexyl-1-N-hydroxybenzene-1,4-dicarb...)
Show SMILES ONC(=O)c1ccc(cc1)C(=O)N(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C20H28N2O3/c23-19(21-25)15-11-13-16(14-12-15)20(24)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-14,17-18,25H,1-10H2,(H,21,23)
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n/an/a 3.49E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113830
PNG
(4-(difluoromethoxy)-N-hydroxybenzamide | 4-(difluo...)
Show SMILES ONC(=O)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C8H7F2NO3/c9-8(10)14-6-3-1-5(2-4-6)7(12)11-13/h1-4,8,13H,(H,11,12)
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n/an/a 3.65E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM51399
PNG
(2-cyclohexyl-N-(1H-1,2,4-triazol-5-yl)acetamide | ...)
Show SMILES O=C(CC1CCCCC1)Nc1nnc[nH]1
Show InChI InChI=1S/C10H16N4O/c15-9(13-10-11-7-12-14-10)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,11,12,13,14,15)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113838
PNG
(MLS000551245 | N-[2-[(2E)-2-(1-naphthalenylmethyli...)
Show SMILES O=C(NN=Cc1cccc2ccccc12)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C28H21N5O3/c34-26(19-10-2-1-3-11-19)30-25(24-22-15-6-7-16-23(22)27(35)33-31-24)28(36)32-29-17-20-13-8-12-18-9-4-5-14-21(18)20/h1-17,25H,(H,30,34)(H,32,36)(H,33,35)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113967
PNG
((4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphen...)
Show SMILES CCOc1ccc(CCN2[C@@H](Cc3ccc(O)cc3)CN([C@H](CN3CCC[C@@H]3CN3[C@@H](CC(C)C)CNC3=S)Cc3ccc(O)cc3)C2=S)cc1
Show InChI InChI=1S/C41H55N5O3S2/c1-4-49-39-17-11-30(12-18-39)19-21-44-36(24-32-9-15-38(48)16-10-32)28-46(41(44)51)35(23-31-7-13-37(47)14-8-31)26-43-20-5-6-33(43)27-45-34(22-29(2)3)25-42-40(45)50/h7-18,29,33-36,47-48H,4-6,19-28H2,1-3H3,(H,42,50)/t33-,34+,35+,36+/m1/s1
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM51400
PNG
(2-(2-bromanyl-4-methyl-phenoxy)-N-(1H-1,2,4-triazo...)
Show SMILES Cc1ccc(OCC(=O)Nc2nnc[nH]2)c(Br)c1
Show InChI InChI=1S/C11H11BrN4O2/c1-7-2-3-9(8(12)4-7)18-5-10(17)15-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H2,13,14,15,16,17)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113965
PNG
(MLS003128694 | SMR001833140 | cid_44617974)
Show SMILES C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2C1=O
Show InChI InChI=1S/C38H46F3N5O8/c1-23-19-46(24(2)21-47)35(48)30-17-28(43-36(49)42-27-10-8-26(9-11-27)38(39,40)41)12-14-31(30)54-25(3)7-5-6-16-51-34(23)20-45(4)37(50)44-29-13-15-32-33(18-29)53-22-52-32/h8-15,17-18,23-25,34,47H,5-7,16,19-22H2,1-4H3,(H,44,50)(H2,42,43,49)/t23-,24+,25+,34-/m0/s1
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM67733
PNG
((6E)-6-[4-(2-methoxyphenoxy)-5-methyl-1,2-dihydrop...)
Show SMILES COc1ccccc1Oc1c(C)[nH]nc1-c1ccc(OCC(C)=C)cc1O
Show InChI InChI=1S/C21H22N2O4/c1-13(2)12-26-15-9-10-16(17(24)11-15)20-21(14(3)22-23-20)27-19-8-6-5-7-18(19)25-4/h5-11,24H,1,12H2,2-4H3,(H,22,23)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM53537
PNG
((6E)-6-[4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-...)
Show SMILES COc1ccc(-c2n[nH]c(c2-c2cc3ccccc3o2)C(F)(F)F)c(O)c1
Show InChI InChI=1S/C19H13F3N2O3/c1-26-11-6-7-12(13(25)9-11)17-16(18(24-23-17)19(20,21)22)15-8-10-4-2-3-5-14(10)27-15/h2-9,25H,1H3,(H,23,24)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM68551
PNG
(MLS000050472 | N-(2-{[(2-furylmethyl)amino]carbony...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1ccccc1C(=O)NCc1ccco1
Show InChI InChI=1S/C25H27N3O5S/c1-18-11-12-19(16-23(18)34(31,32)28-13-5-2-6-14-28)24(29)27-22-10-4-3-9-21(22)25(30)26-17-20-8-7-15-33-20/h3-4,7-12,15-16H,2,5-6,13-14,17H2,1H3,(H,26,30)(H,27,29)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113948
PNG
(3-benzyl-2-keto-4-methyl-6-[2-(2-nitrophenyl)sulfo...)
Show SMILES CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C27H25N3O8S/c1-3-37-26(31)24-18(2)29(17-19-11-5-4-6-12-19)27(32)28-25(24)20-13-7-9-15-22(20)38-39(35,36)23-16-10-8-14-21(23)30(33)34/h4-16,25H,3,17H2,1-2H3,(H,28,32)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113951
PNG
(3-[2-methoxy-5-(trifluoromethoxy)benzyl]-3-methyl-...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CC1(C)C(=O)Nc2ccc(cc12)-c1ccsc1
Show InChI InChI=1S/C22H18F3NO3S/c1-21(11-15-9-16(29-22(23,24)25)4-6-19(15)28-2)17-10-13(14-7-8-30-12-14)3-5-18(17)26-20(21)27/h3-10,12H,11H2,1-2H3,(H,26,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113885
PNG
(2-[[2-[4-[4-(difluoromethoxy)phenyl]-2,5-diketo-4-...)
Show SMILES CCOC(=O)c1c(C)c(C)sc1NC(=O)CN1C(=O)NC(C)(C1=O)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C22H23F2N3O6S/c1-5-32-18(29)16-11(2)12(3)34-17(16)25-15(28)10-27-19(30)22(4,26-21(27)31)13-6-8-14(9-7-13)33-20(23)24/h6-9,20H,5,10H2,1-4H3,(H,25,28)(H,26,31)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113952
PNG
(1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)ph...)
Show SMILES CC(O)(c1nc(cs1)-c1cccc(c1)C(F)(F)F)c1ccc(F)c(F)c1
Show InChI InChI=1S/C18H12F5NOS/c1-17(25,11-5-6-13(19)14(20)8-11)16-24-15(9-26-16)10-3-2-4-12(7-10)18(21,22)23/h2-9,25H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113937
PNG
(3-[(3R,4S)-2-(4-bromophenyl)-5-(4-fluorophenyl)-4-...)
Show SMILES [O-][N+](=O)c1ccc(cc1)[C@@H]1[C-](N[N+](=C1C(=O)N1CCOC1=O)c1ccc(Br)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H18BrFN4O5/c26-17-5-11-19(12-6-17)30-23(24(32)29-13-14-36-25(29)33)21(15-3-9-20(10-4-15)31(34)35)22(28-30)16-1-7-18(27)8-2-16/h1-12,21,28H,13-14H2/t21-/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113891
PNG
(3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoic ...)
Show SMILES COc1ccccc1N(CC=C)S(=O)(=O)c1cccc(c1)C(=O)OCC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C27H24N2O6S/c1-3-15-29(24-13-6-7-14-26(24)34-2)36(32,33)20-10-8-9-19(16-20)27(31)35-18-25(30)22-17-28-23-12-5-4-11-21(22)23/h3-14,16-17,28H,1,15,18H2,2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113988
PNG
((3R,4aR,5R,7S)-5-cyclopropyl-3-[2-(3-methylbutylam...)
Show SMILES COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3cccc4ccccc34)C1=C[C@@H](O[C@@H]2C1CC1)C(C)C
Show InChI InChI=1S/C34H44N2O5/c1-21(2)15-16-35-30(37)17-26-19-34(33(39)40-5)29(18-28(22(3)4)41-31(34)24-13-14-24)36(32(26)38)20-25-11-8-10-23-9-6-7-12-27(23)25/h6-12,18,21-22,24,26,28,31H,13-17,19-20H2,1-5H3,(H,35,37)/t26-,28+,31+,34+/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113969
PNG
((4S)-1-[(1S)-1-benzyl-2-[(2R)-2-[[(5S)-5-(4-hydrox...)
Show SMILES Oc1ccc(C[C@H]2CNC(=S)N2C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1
Show InChI InChI=1S/C42H49N5O2S2/c48-39-17-13-33(14-18-39)24-36-27-43-41(50)46(36)29-35-12-7-22-44(35)28-37(25-32-10-5-2-6-11-32)47-30-38(26-34-15-19-40(49)20-16-34)45(42(47)51)23-21-31-8-3-1-4-9-31/h1-6,8-11,13-20,35-38,48-49H,7,12,21-30H2,(H,43,50)/t35-,36+,37+,38+/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113892
PNG
(1-(3,3-diphenylpropyl)-3-(4-morpholin-4-ylsulfonyl...)
Show SMILES O=S(=O)(N1CCOCC1)c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H29N3O3S2/c30-34(31,29-17-19-32-20-18-29)24-13-11-23(12-14-24)28-26(33)27-16-15-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25H,15-20H2,(H2,27,28,33)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113895
PNG
(1-cyclohexyl-4-(4-ethylphenyl)-1,3-dihydro-2H-imid...)
Show SMILES CCc1ccc(cc1)-c1cn(C2CCCCC2)c(=S)[nH]1
Show InChI InChI=1S/C17H22N2S/c1-2-13-8-10-14(11-9-13)16-12-19(17(20)18-16)15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,18,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113870
PNG
(MLS000585031 | N-[(E)-[2-(3-bromobenzyl)oxybenzyli...)
Show SMILES COc1ccc(NC(C)C(=O)N\N=C\c2ccccc2OCc2cccc(Br)c2)cc1
Show InChI InChI=1S/C24H24BrN3O3/c1-17(27-21-10-12-22(30-2)13-11-21)24(29)28-26-15-19-7-3-4-9-23(19)31-16-18-6-5-8-20(25)14-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113932
PNG
((2R)-2-(4-fluorobenzyl)hex-5-enoic acid [(2R)-2-[[...)
Show SMILES OCCN(Cc1ccccc1)C(=O)C[C@@H](CC=C)C(=O)N[C@@H](COC(=O)[C@H](CCC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C40H46FN3O5/c1-3-5-14-32(23-29-17-19-34(41)20-18-29)40(48)49-28-35(24-33-26-42-37-16-10-9-15-36(33)37)43-39(47)31(11-4-2)25-38(46)44(21-22-45)27-30-12-7-6-8-13-30/h3-4,6-10,12-13,15-20,26,31-32,35,42,45H,1-2,5,11,14,21-25,27-28H2,(H,43,47)/t31-,32-,35-/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113883
PNG
(MLS000394969 | N-[3-[(2-chlorophenyl)sulfamoyl]-4-...)
Show SMILES Cc1ccc(NC(=O)c2cc3CCCCc3s2)cc1S(=O)(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C22H21ClN2O3S2/c1-14-10-11-16(24-22(26)20-12-15-6-2-5-9-19(15)29-20)13-21(14)30(27,28)25-18-8-4-3-7-17(18)23/h3-4,7-8,10-13,25H,2,5-6,9H2,1H3,(H,24,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113949
PNG
(1-(3-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]-1,3-...)
Show SMILES CC(O)(c1nc(\C=C\c2ccccc2)cs1)c1cccc(F)c1
Show InChI InChI=1S/C19H16FNOS/c1-19(22,15-8-5-9-16(20)12-15)18-21-17(13-23-18)11-10-14-6-3-2-4-7-14/h2-13,22H,1H3/b11-10+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113976
PNG
(2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nnc(SCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nccs2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H27ClN6O3S3/c1-29(2,3)20-6-4-19(5-7-20)26-33-34-28(36(26)23-12-8-21(30)9-13-23)41-18-25(37)32-22-10-14-24(15-11-22)42(38,39)35-27-31-16-17-40-27/h4-17H,18H2,1-3H3,(H,31,35)(H,32,37)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113957
PNG
(2,2,2-trifluoro-1-phenyl-1-[4-[3-(trifluoromethyl)...)
Show SMILES OC(c1nc(cs1)-c1cccc(c1)C(F)(F)F)(c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C18H11F6NOS/c19-17(20,21)13-8-4-5-11(9-13)14-10-27-15(25-14)16(26,18(22,23)24)12-6-2-1-3-7-12/h1-10,26H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113926
PNG
((2R)-2-(4-fluorobenzyl)hex-5-enoic acid [(2R)-2-[[...)
Show SMILES OCCN(Cc1ccccc1)C(=O)C[C@H](CC=C)C(=O)N[C@@H](COC(=O)[C@H](CCC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C40H46FN3O5/c1-3-5-14-32(23-29-17-19-34(41)20-18-29)40(48)49-28-35(24-33-26-42-37-16-10-9-15-36(33)37)43-39(47)31(11-4-2)25-38(46)44(21-22-45)27-30-12-7-6-8-13-30/h3-4,6-10,12-13,15-20,26,31-32,35,42,45H,1-2,5,11,14,21-25,27-28H2,(H,43,47)/t31-,32+,35+/m0/s1
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113922
PNG
((2S)-2-[[(4-methoxyphenyl)methyl-[(2S)-4-methyl-1-...)
Show SMILES COc1ccc(CN([C@H](CO)CC(C)C)S(=O)(=O)N(Cc2ccccc2)[C@H](CO)CC(C)C)cc1
Show InChI InChI=1S/C27H42N2O5S/c1-21(2)15-25(19-30)28(17-23-9-7-6-8-10-23)35(32,33)29(26(20-31)16-22(3)4)18-24-11-13-27(34-5)14-12-24/h6-14,21-22,25-26,30-31H,15-20H2,1-5H3/t25-,26-/m0/s1
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113910
PNG
((2S)-2-[[4-[[4-[(tert-butoxycarbonylamino)methyl]p...)
Show SMILES CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C27H39N5O6/c1-16(2)13-19(24(35)37-26(3,4)5)32-23(34)21-20(29-15-30-21)22(33)31-18-11-9-17(10-12-18)14-28-25(36)38-27(6,7)8/h9-12,15-16,19H,13-14H2,1-8H3,(H,28,36)(H,29,30)(H,31,33)(H,32,34)/t19-/m0/s1
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM72073
PNG
(MLS000545991 | N-[3-cyano-1-(2-furanylmethyl)-4,5-...)
Show SMILES O=C(Nc1c(C#N)c(c(-c2ccccc2)n1Cc1ccco1)-c1ccccc1)c1cccs1
Show InChI InChI=1S/C27H19N3O2S/c28-17-22-24(19-9-3-1-4-10-19)25(20-11-5-2-6-12-20)30(18-21-13-7-15-32-21)26(22)29-27(31)23-14-8-16-33-23/h1-16H,18H2,(H,29,31)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113954
PNG
(MLS003121996 | N-cyclohexyl-3-(3,4-dichlorobenzyl)...)
Show SMILES CC1(Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2ccc(cc12)S(=O)(=O)NC1CCCCC1
Show InChI InChI=1S/C22H24Cl2N2O3S/c1-22(13-14-7-9-18(23)19(24)11-14)17-12-16(8-10-20(17)25-21(22)27)30(28,29)26-15-5-3-2-4-6-15/h7-12,15,26H,2-6,13H2,1H3,(H,25,27)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113977
PNG
(2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,...)
Show SMILES CCOc1ccc(cc1)-n1c(SCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nccs2)nnc1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C31H32N6O4S3/c1-5-41-25-14-12-24(13-15-25)37-28(21-6-8-22(9-7-21)31(2,3)4)34-35-30(37)43-20-27(38)33-23-10-16-26(17-11-23)44(39,40)36-29-32-18-19-42-29/h6-19H,5,20H2,1-4H3,(H,32,36)(H,33,38)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113837
PNG
(MLS000530676 | N'-[(1-benzyl-1H-indol-3-yl)met...)
Show SMILES O=S(=O)(N\N=C\c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
Show InChI InChI=1S/C22H19N3O2S/c26-28(27,20-11-5-2-6-12-20)24-23-15-19-17-25(16-18-9-3-1-4-10-18)22-14-8-7-13-21(19)22/h1-15,17,24H,16H2/b23-15+
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113888
PNG
(2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-...)
Show SMILES Cc1ccc(cc1)-n1c(SCC(=O)Nc2cccc(c2)S(N)(=O)=O)nc2ccccc12
Show InChI InChI=1S/C22H20N4O3S2/c1-15-9-11-17(12-10-15)26-20-8-3-2-7-19(20)25-22(26)30-14-21(27)24-16-5-4-6-18(13-16)31(23,28)29/h2-13H,14H2,1H3,(H,24,27)(H2,23,28,29)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM95734
PNG
(1-(3-chlorophenyl)-3-[3-[(2-methoxyphenyl)sulfamoy...)
Show SMILES COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1
Show InChI InChI=1S/C20H18ClN3O4S/c1-28-19-11-3-2-10-18(19)24-29(26,27)17-9-5-8-16(13-17)23-20(25)22-15-7-4-6-14(21)12-15/h2-13,24H,1H3,(H2,22,23,25)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113980
PNG
(2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2...)
Show SMILES Clc1ccc(cc1)-n1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C28H23ClN4O2S2/c29-21-8-12-23(13-9-21)33-26(17-25-7-4-16-36-25)31-32-28(33)37-19-27(34)30-22-10-14-24(15-11-22)35-18-20-5-2-1-3-6-20/h1-16H,17-19H2,(H,30,34)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113841
PNG
(2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl...)
Show SMILES CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O
Show InChI InChI=1S/C23H25N7OS/c1-3-4-13-30-20(31)16-10-6-8-12-18(16)26-23(30)32-14-19-27-21(24)29-22(28-19)25-17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3,(H3,24,25,27,28,29)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM52125
PNG
(2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquin...)
Show SMILES Cc1cccc(c1)S(=O)(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
Show InChI InChI=1S/C21H20N4O3S/c1-15-5-4-6-16(13-15)29(26,27)19(14-22)20-21(25-9-11-28-12-10-25)24-18-8-3-2-7-17(18)23-20/h2-8,13,19H,9-12H2,1H3
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM79563
PNG
(4-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thi...)
Show SMILES Cc1ccc(cc1)C(=O)Nc1nnc(NC(=S)Nc2ccccc2)s1
Show InChI InChI=1S/C17H15N5OS2/c1-11-7-9-12(10-8-11)14(23)19-16-21-22-17(25-16)20-15(24)18-13-5-3-2-4-6-13/h2-10H,1H3,(H,19,21,23)(H2,18,20,22,24)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113876
PNG
(4-(4-chloranyl-2-methyl-phenoxy)-N-(3-methylsulfan...)
Show SMILES CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1
Show InChI InChI=1S/C18H20ClNO2S/c1-13-11-14(19)8-9-17(13)22-10-4-7-18(21)20-15-5-3-6-16(12-15)23-2/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,20,21)
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n/an/a 6.95E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%