BindingDB logo
myBDB logout

PubChem AID 743260

Compile Data Set for Download or QSAR

Found 248 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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PCBioAssay
n/an/a 11.5n/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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50035245
PNG
(CHEMBL67311 | N*4*-Hydroxy-N*1*-[1-(2-hydroxymethy...)
Show SMILES CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO
Show InChI InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PCBioAssay
n/an/a 3.59E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114128
PNG
(5-(4-chlorobenzyl)-5-phenyl-hydantoin | 5-[(4-chlo...)
Show SMILES Clc1ccc(CC2(NC(=O)NC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H13ClN2O2/c17-13-8-6-11(7-9-13)10-16(12-4-2-1-3-5-12)14(20)18-15(21)19-16/h1-9H,10H2,(H2,18,19,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.67E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM37867
PNG
(2-thiophenecarbothioic acid S-(2,3-dihydroxy-4-mer...)
Show SMILES OC(CS)C(O)CSC(=O)c1cccs1
Show InChI InChI=1S/C9H12O3S3/c10-6(4-13)7(11)5-15-9(12)8-2-1-3-14-8/h1-3,6-7,10-11,13H,4-5H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.76E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114072
PNG
(2-(2,4-diketo-3-phenyl-thiazolidin-5-yl)-N-p-phene...)
Show SMILES CCOc1ccc(NC(=O)Cc2sc(=O)n(c2O)-c2ccccc2)cc1
Show InChI InChI=1S/C19H18N2O4S/c1-2-25-15-10-8-13(9-11-15)20-17(22)12-16-18(23)21(19(24)26-16)14-6-4-3-5-7-14/h3-11,23H,2,12H2,1H3,(H,20,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.73E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM65622
PNG
((1-diphenylphosphoryl-2-nitro-ethyl)benzene | (1-d...)
Show SMILES [O-][N+](=O)CC(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H18NO3P/c22-21(23)16-20(17-10-4-1-5-11-17)25(24,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.09E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM55033
PNG
(5-bromanyl-3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-...)
Show SMILES CCOc1ccc(\C=C\C(=O)c2cc(Br)ccc(=O)c2O)cc1
Show InChI InChI=1S/C18H15BrO4/c1-2-23-14-7-3-12(4-8-14)5-9-16(20)15-11-13(19)6-10-17(21)18(15)22/h3-11H,2H2,1H3,(H,21,22)/b9-5+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.14E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM53106
PNG
((2Z)-7-[(dimethylamino)methyl]-2-(2-furanylmethyli...)
Show SMILES CN(C)Cc1c(O)cc(=C)c2c(O)c(=Cc3ccco3)oc12
Show InChI InChI=1S/C17H17NO4/c1-10-7-13(19)12(9-18(2)3)17-15(10)16(20)14(22-17)8-11-5-4-6-21-11/h4-8,19-20H,1,9H2,2-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.70E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114134
PNG
(5-(4-methylbenzyl)-5-phenyl-hydantoin | 5-[(4-meth...)
Show SMILES Cc1ccc(CC2(NC(=O)NC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H16N2O2/c1-12-7-9-13(10-8-12)11-17(14-5-3-2-4-6-14)15(20)18-16(21)19-17/h2-10H,11H2,1H3,(H2,18,19,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.86E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114038
PNG
((3Z,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1...)
Show SMILES CCCN1C\C(=C\c2ccc3OCOc3c2)C(=O)\C(C1)=C\c1ccc2OCOc2c1
Show InChI InChI=1S/C24H23NO5/c1-2-7-25-12-18(8-16-3-5-20-22(10-16)29-14-27-20)24(26)19(13-25)9-17-4-6-21-23(11-17)30-15-28-21/h3-6,8-11H,2,7,12-15H2,1H3/b18-8-,19-9+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.96E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM88241
PNG
(MLS001060650 | N-(7-chloranyl-8-oxidanyl-quinolin-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)c(O)c2ncccc12
Show InChI InChI=1S/C16H13ClN2O3S/c1-10-4-6-11(7-5-10)23(21,22)19-14-9-13(17)16(20)15-12(14)3-2-8-18-15/h2-9,19-20H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.12E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM79676
PNG
(2-[(5Z)-4-keto-5-[(1-methylpyrrol-2-yl)methylene]-...)
Show SMILES CCC(N1C(=S)S\C(=C/c2cccn2C)C1=O)C(O)=O
Show InChI InChI=1S/C13H14N2O3S2/c1-3-9(12(17)18)15-11(16)10(20-13(15)19)7-8-5-4-6-14(8)2/h4-7,9H,3H2,1-2H3,(H,17,18)/b10-7-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.32E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM113995
PNG
(4-(1H-indol-3-yl)-4-keto-butyric acid | 4-(1H-indo...)
Show SMILES OC(=O)CCC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,15,16)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.49E+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/Q21J98DJ
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.95E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM53380
PNG
(MLS001332477 | SMR000857110 | Sennoside A | cid_16...)
Show SMILES OC[C@H]1OC(Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.04E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.12E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114133
PNG
(2-[(5-tetrahydropyran-2-yl-3-thioxo-2,4,7-trioxa-3...)
Show SMILES CCOC(=O)CC(SP1(=S)OCC2(CCCCO2)C(O1)C1CCCCO1)C(=O)OCC
Show InChI InChI=1S/C20H33O8PS2/c1-3-23-17(21)13-16(19(22)24-4-2)31-29(30)27-14-20(10-6-8-12-26-20)18(28-29)15-9-5-7-11-25-15/h15-16,18H,3-14H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.28E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114089
PNG
(4-(4-Bromo-phenyl)-5-(3,4-dimethoxy-phenyl)-4H-[1,...)
Show SMILES COc1ccc(cc1OC)-c1n[nH]c(=S)n1-c1ccc(Br)cc1
Show InChI InChI=1S/C16H14BrN3O2S/c1-21-13-8-3-10(9-14(13)22-2)15-18-19-16(23)20(15)12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H,19,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.16E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM44587
PNG
(2-(2,4-diketo-3-phenyl-thiazolidin-5-yl)-N-phenyl-...)
Show SMILES Oc1c(CC(=O)Nc2ccccc2)sc(=O)n1-c1ccccc1
Show InChI InChI=1S/C17H14N2O3S/c20-15(18-12-7-3-1-4-8-12)11-14-16(21)19(17(22)23-14)13-9-5-2-6-10-13/h1-10,21H,11H2,(H,18,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.67E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114142
PNG
((3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl...)
Show SMILES OC(c1nc(cs1)-c1cccc(c1)C(F)(F)F)c1ccc(F)c(F)c1
Show InChI InChI=1S/C17H10F5NOS/c18-12-5-4-10(7-13(12)19)15(24)16-23-14(8-25-16)9-2-1-3-11(6-9)17(20,21)22/h1-8,15,24H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.05E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114155
PNG
(7-((3-methoxyphenyl)(phenylamino)methyl)-2-methylq...)
Show SMILES COc1cccc(c1)C(Nc1ccccc1)c1ccc2ccc(C)nc2c1O
Show InChI InChI=1S/C24H22N2O2/c1-16-11-12-17-13-14-21(24(27)23(17)25-16)22(26-19-8-4-3-5-9-19)18-7-6-10-20(15-18)28-2/h3-15,22,26-27H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.92E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114169
PNG
((5-phenylpyridin-2-yl) 4-(2-methylquinolin-4-yl)pi...)
Show SMILES Cc1cc(N2CCN(CC2)C(=O)Oc2ccc(cn2)-c2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C26H24N4O2/c1-19-17-24(22-9-5-6-10-23(22)28-19)29-13-15-30(16-14-29)26(31)32-25-12-11-21(18-27-25)20-7-3-2-4-8-20/h2-12,17-18H,13-16H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114086
PNG
(5-(4-chlorophenyl)-2,4-imidazolidinedione | 5-(4-c...)
Show SMILES Clc1ccc(cc1)C1NC(=O)NC1=O
Show InChI InChI=1S/C9H7ClN2O2/c10-6-3-1-5(2-4-6)7-8(13)12-9(14)11-7/h1-4,7H,(H2,11,12,13,14)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114163
PNG
(2-[5-(1-naphthalenylmethylthio)-4-phenyl-1,2,4-tri...)
Show SMILES C(Sc1nnc(-c2ccccn2)n1-c1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C24H18N4S/c1-2-12-20(13-3-1)28-23(22-15-6-7-16-25-22)26-27-24(28)29-17-19-11-8-10-18-9-4-5-14-21(18)19/h1-16H,17H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114132
PNG
((6,7-dimethoxy-3-phenyl-4-isoquinolinyl)-(3-methox...)
Show SMILES COc1cccc(c1)C(=O)c1c(ncc2cc(OC)c(OC)cc12)-c1ccccc1
Show InChI InChI=1S/C25H21NO4/c1-28-19-11-7-10-17(12-19)25(27)23-20-14-22(30-3)21(29-2)13-18(20)15-26-24(23)16-8-5-4-6-9-16/h4-15H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114092
PNG
((3aS)-2-m-anisyl-10,10-dimethyl-4,9-dihydro-3aH-im...)
Show SMILES COc1cccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1
Show InChI InChI=1S/C23H23N3O3/c1-23(2)20-17(16-9-4-5-10-18(16)24-20)12-19-21(27)25(22(28)26(19)23)13-14-7-6-8-15(11-14)29-3/h4-11,19,24H,12-13H2,1-3H3/t19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114135
PNG
(2-[2-[(3-chlorophenyl)carbamoyloxy]ethoxy]ethyl N-...)
Show SMILES Clc1cccc(NC(=O)OCCOCCOC(=O)Nc2cccc(Cl)c2)c1
Show InChI InChI=1S/C18H18Cl2N2O5/c19-13-3-1-5-15(11-13)21-17(23)26-9-7-25-8-10-27-18(24)22-16-6-2-4-14(20)12-16/h1-6,11-12H,7-10H2,(H,21,23)(H,22,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114150
PNG
(1-phenyl-8-[1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5...)
Show SMILES CCC(N1CCC2(CC1)N(CNC2=O)c1ccccc1)c1nnnn1Cc1ccccc1
Show InChI InChI=1S/C24H29N7O/c1-2-21(22-26-27-28-31(22)17-19-9-5-3-6-10-19)29-15-13-24(14-16-29)23(32)25-18-30(24)20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3,(H,25,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114165
PNG
(2-[[5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl...)
Show SMILES Cc1cccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c1
Show InChI InChI=1S/C18H16ClN3OS3/c1-12-3-2-4-15(9-12)20-16(23)11-25-18-22-21-17(26-18)24-10-13-5-7-14(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114152
PNG
(MLS003512359 | N-phenylcarbamic acid [(2S)-2-(7-ke...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCN([C@H](COC(=O)Nc2ccccc2)Cc2ccccc2)C(=O)CC1
Show InChI InChI=1S/C28H31N3O5S/c1-22-12-14-26(15-13-22)37(34,35)30-17-16-27(32)31(19-18-30)25(20-23-8-4-2-5-9-23)21-36-28(33)29-24-10-6-3-7-11-24/h2-15,25H,16-21H2,1H3,(H,29,33)/t25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114068
PNG
(3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-y...)
Show SMILES CC1CCc2c(C1)scc2-c1n[nH]c(=S)n1CC=C
Show InChI InChI=1S/C14H17N3S2/c1-3-6-17-13(15-16-14(17)18)11-8-19-12-7-9(2)4-5-10(11)12/h3,8-9H,1,4-7H2,2H3,(H,16,18)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.94E+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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114077
PNG
((1Z)-1-(2,4-dimethylphenyl)ethanone (4-nitrophenyl...)
Show SMILES C[C-](\N=[NH+]\c1ccc(cc1)[N+]([O-])=O)c1ccc(C)cc1C
Show InChI InChI=1S/C16H16N3O2/c1-11-4-9-16(12(2)10-11)13(3)17-18-14-5-7-15(8-6-14)19(20)21/h4-10H,1-3H3/q-1/p+1/b18-17+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114140
PNG
(3-[(3-bromobenzyl)-ethyl-amino]-2-ethyl-N-(3-keto-...)
Show SMILES CCN(Cc1cccc(Br)c1)c1c(CC)nc2ccc(cn12)C(=O)Nc1ccc2NC(=O)COc2c1
Show InChI InChI=1S/C27H26BrN5O3/c1-3-21-27(32(4-2)14-17-6-5-7-19(28)12-17)33-15-18(8-11-24(33)30-21)26(35)29-20-9-10-22-23(13-20)36-16-25(34)31-22/h5-13,15H,3-4,14,16H2,1-2H3,(H,29,35)(H,31,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM66340
PNG
(2-[(4-chlorophenyl)methyl-(phenylsulfonyl)amino]-N...)
Show SMILES COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C23H23ClN2O4S/c1-30-21-13-9-18(10-14-21)15-25-23(27)17-26(16-19-7-11-20(24)12-8-19)31(28,29)22-5-3-2-4-6-22/h2-14H,15-17H2,1H3,(H,25,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM53405
PNG
(4-(4-methoxyphenyl)-5,8-dimethyl-2-phenyl-3,4-dihy...)
Show SMILES COc1ccc(cc1)C1CC(O)(Oc2c(C)ccc(C)c12)c1ccccc1
Show InChI InChI=1S/C24H24O3/c1-16-9-10-17(2)23-22(16)21(18-11-13-20(26-3)14-12-18)15-24(25,27-23)19-7-5-4-6-8-19/h4-14,21,25H,15H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114087
PNG
(3-(5,6-Dichloro-2-{1-[4-(4-fluoro-phenyl)-thiazol-...)
Show SMILES OCCCn1c(nc2cc(Cl)c(Cl)cc12)C1CCCN1c1nc(cs1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H21Cl2FN4OS/c24-16-11-18-21(12-17(16)25)29(9-2-10-31)22(27-18)20-3-1-8-30(20)23-28-19(13-32-23)14-4-6-15(26)7-5-14/h4-7,11-13,20,31H,1-3,8-10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114094
PNG
((6Z)-6-[4-(4-chlorophenyl)-1,2-dihydropyrazol-3-yl...)
Show SMILES CCOc1ccc(-c2n[nH]cc2-c2ccc(Cl)cc2)c(O)c1
Show InChI InChI=1S/C17H15ClN2O2/c1-2-22-13-7-8-14(16(21)9-13)17-15(10-19-20-17)11-3-5-12(18)6-4-11/h3-10,21H,2H2,1H3,(H,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114073
PNG
(4-(3,5-dimethoxyphenyl)-1H-pyrazol-5-amine | MLS00...)
Show SMILES COc1cc(OC)cc(c1)-c1cn[nH]c1N
Show InChI InChI=1S/C11H13N3O2/c1-15-8-3-7(4-9(5-8)16-2)10-6-13-14-11(10)12/h3-6H,1-2H3,(H3,12,13,14)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114161
PNG
(2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-tri...)
Show SMILES Clc1ccc(cc1)-n1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C29H23ClN4O2S/c30-22-15-17-23(18-16-22)34-27(19-36-24-11-5-2-6-12-24)32-33-29(34)37-20-28(35)31-26-14-8-7-13-25(26)21-9-3-1-4-10-21/h1-18H,19-20H2,(H,31,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM90473
PNG
(MLS000687443 | N-[(3-methoxyphenyl)methyl]-2-methy...)
Show SMILES COc1cccc(CNc2ccc(cc2C)[N+]([O-])=O)c1
Show InChI InChI=1S/C15H16N2O3/c1-11-8-13(17(18)19)6-7-15(11)16-10-12-4-3-5-14(9-12)20-2/h3-9,16H,10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114101
PNG
(1,1-diketo-5-(4-methoxyphenyl)-2-methyl-N-(p-tolyl...)
Show SMILES COc1ccc(cc1)C1=NS(=O)(=O)N(C)C(=C1)C(=O)Nc1ccc(C)cc1
Show InChI InChI=1S/C19H19N3O4S/c1-13-4-8-15(9-5-13)20-19(23)18-12-17(21-27(24,25)22(18)2)14-6-10-16(26-3)11-7-14/h4-12H,1-3H3,(H,20,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114166
PNG
(3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)m...)
Show SMILES Cc1ccc(cc1C)-c1cc([nH]n1)C(=O)NN=Cc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C26H24N4O2/c1-18-11-12-22(13-19(18)2)24-15-25(29-28-24)26(31)30-27-16-21-9-6-10-23(14-21)32-17-20-7-4-3-5-8-20/h3-16H,17H2,1-2H3,(H,28,29)(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM88675
PNG
(MLS002693509 | N-[[4-[bis(2-chloroethyl)amino]benz...)
Show SMILES ClCCN(CCCl)c1ccc(C=NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C21H20Cl2N4O2/c22-9-11-27(12-10-23)16-7-5-15(6-8-16)13-25-26-21(29)20(28)18-14-24-19-4-2-1-3-17(18)19/h1-8,13-14,24H,9-12H2,(H,26,29)/b25-13+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114144
PNG
(5-(1-besyl-2-piperidyl)-N-(3-cyanophenyl)isoxazole...)
Show SMILES O=C(Nc1cccc(c1)C#N)c1cc(on1)C1CCCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H20N4O4S/c23-15-16-7-6-8-17(13-16)24-22(27)19-14-21(30-25-19)20-11-4-5-12-26(20)31(28,29)18-9-2-1-3-10-18/h1-3,6-10,13-14,20H,4-5,11-12H2,(H,24,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114151
PNG
((3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phe...)
Show SMILES CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@H]1CCO)-c1cccc(c1)-c1cccc(F)c1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C28H29F4N3O3S/c1-27(2,3)39(38)35-15-20-14-22(26(37)33-16-28(30,31)32)34-25(24(20)23(35)10-11-36)19-8-4-6-17(12-19)18-7-5-9-21(29)13-18/h4-9,12-14,23,36H,10-11,15-16H2,1-3H3,(H,33,37)/t23-,39?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114049
PNG
((Z)-2,3-bis(2-thienyl)acrylic acid [2-[3-(dimethyl...)
Show SMILES CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C(=C\c2cccs2)\c2cccs2)ccc1C
Show InChI InChI=1S/C22H22N2O5S3/c1-15-8-9-16(12-20(15)32(27,28)24(2)3)23-21(25)14-29-22(26)18(19-7-5-11-31-19)13-17-6-4-10-30-17/h4-13H,14H2,1-3H3,(H,23,25)/b18-13+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114060
PNG
(2-[3-(2-chlorophenyl)-4-oxidanylidene-quinazolin-2...)
Show SMILES Clc1ccccc1-n1c(SCC(=O)Nc2cccc(c2)S(=O)(=O)N2CCOCC2)nc2ccccc2c1=O
Show InChI InChI=1S/C26H23ClN4O5S2/c27-21-9-2-4-11-23(21)31-25(33)20-8-1-3-10-22(20)29-26(31)37-17-24(32)28-18-6-5-7-19(16-18)38(34,35)30-12-14-36-15-13-30/h1-11,16H,12-15,17H2,(H,28,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114065
PNG
(2-(3-chlorophenyl)-N-[3-(dimethylsulfamoyl)phenyl]...)
Show SMILES CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(nn2-c2cccc(Cl)c2)-c2cccs2)c1
Show InChI InChI=1S/C22H19ClN4O3S2/c1-26(2)32(29,30)18-9-4-7-16(13-18)24-22(28)20-14-19(21-10-5-11-31-21)25-27(20)17-8-3-6-15(23)12-17/h3-14H,1-2H3,(H,24,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM114103
PNG
(MLS001123033 | SMR000628049 | [5-[(4-chlorobenzyl)...)
Show SMILES Cc1cccc(N2CCN(CC2)C(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)c1C
Show InChI InChI=1S/C25H27ClN2O3S/c1-18-4-3-5-23(19(18)2)27-12-14-28(15-13-27)25(29)24-11-10-22(31-24)17-32(30)16-20-6-8-21(26)9-7-20/h3-11H,12-17H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM61048
PNG
(2-[(4-chlorobenzyl)-tosyl-amino]-N-(2-furfuryl)ben...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccco1
Show InChI InChI=1S/C26H23ClN2O4S/c1-19-8-14-23(15-9-19)34(31,32)29(18-20-10-12-21(27)13-11-20)25-7-3-2-6-24(25)26(30)28-17-22-5-4-16-33-22/h2-16H,17-18H2,1H3,(H,28,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q21J98DJ
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 248 total )  |  Next  |  Last  >>
* indicates data uncertainty>20%