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PubChem AID 735

Compile data set for download or QSAR
Found 42 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
Collagenase


(Homo sapiens (human))
BDBM24035
PNG
((2R)-2-[(4-phenylbenzene)sulfonamido]pentanedioic ...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H17NO6S/c19-16(20)11-10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)(H,21,22)/t15-/m1/s1
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n/an/a 2.08E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40460
PNG
(6-[(4-methoxyphenoxy)methyl]-3-(3-methoxyphenyl)-[...)
Show SMILES COc1ccc(OCc2nn3c(nnc3s2)-c2cccc(OC)c2)cc1
Show InChI InChI=1S/C18H16N4O3S/c1-23-13-6-8-14(9-7-13)25-11-16-21-22-17(19-20-18(22)26-16)12-4-3-5-15(10-12)24-2/h3-10H,11H2,1-2H3
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n/an/a 2.29E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247209
PNG
(5-cyclohexyl-5-(2-(pyridin-4-yl)ethyl)pyrimidine-2...)
Show SMILES O=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1
Show InChI InChI=1S/C17H21N3O3/c21-14-17(13-4-2-1-3-5-13,15(22)20-16(23)19-14)9-6-12-7-10-18-11-8-12/h7-8,10-11,13H,1-6,9H2,(H2,19,20,21,22,23)
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n/an/a 2.46E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40467
PNG
(2-[(4-chlorobenzyl)thio]-1,5,6,7-tetrahydrocyclope...)
Show SMILES Clc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a 3.36E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247465
PNG
(5-phenyl-5-(2-(pyridin-4-yl)ethyl)pyrimidine-2,4,6...)
Show SMILES O=C1NC(=O)C(CCc2ccncc2)(C(=O)N1)c1ccccc1
Show InChI InChI=1S/C17H15N3O3/c21-14-17(13-4-2-1-3-5-13,15(22)20-16(23)19-14)9-6-12-7-10-18-11-8-12/h1-5,7-8,10-11H,6,9H2,(H2,19,20,21,22,23)
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n/an/a 3.65E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40478
PNG
(2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1H-py...)
Show SMILES COc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
Show InChI InChI=1S/C13H14N2O2S/c1-9-7-12(16)15-13(14-9)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15,16)
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n/an/a 4.32E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247461
PNG
(CHEMBL460516 | N-(2,3-dihydro-1H-inden-5-yl)-2-(5-...)
Show SMILES O=C(Cn1nnc(n1)-c1ccncc1)Nc1ccc2CCCc2c1
Show InChI InChI=1S/C17H16N6O/c24-16(19-15-5-4-12-2-1-3-14(12)10-15)11-23-21-17(20-22-23)13-6-8-18-9-7-13/h4-10H,1-3,11H2,(H,19,24)
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n/an/a 4.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247490
PNG
(4-amino-3-(4-(hexyloxy)phenyl)-4-oxobutanoic acid ...)
Show SMILES CCCCCCOc1ccc(cc1)C(CC(O)=O)C(N)=O
Show InChI InChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(17)20)11-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)(H,18,19)
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n/an/a 4.82E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40475
PNG
(5-keto-3-methyl-N-piperonyl-thiazolo[3,2-a]pyrimid...)
Show SMILES Cc1csc2ncc(C(=O)NCc3ccc4OCOc4c3)c(=O)n12
Show InChI InChI=1S/C16H13N3O4S/c1-9-7-24-16-18-6-11(15(21)19(9)16)14(20)17-5-10-2-3-12-13(4-10)23-8-22-12/h2-4,6-7H,5,8H2,1H3,(H,17,20)
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n/an/a 5.92E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40469
PNG
(2-(4-phenoxyphenyl)-4a,5,6,7,8,8a-hexahydroquinoxa...)
Show SMILES [O-]N1C2CCCCC2[N+](=O)C=C1c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H20N2O3/c23-21-14-20(22(24)19-9-5-4-8-18(19)21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-3,6-7,10-14,18-19H,4-5,8-9H2
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n/an/a 6.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247462
PNG
(CHEMBL516952 | N1,N3-bis(benzo[d][1,3]dioxol-5-ylm...)
Show SMILES O=C(NCc1ccc2OCOc2c1)c1cccc(c1)C(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C24H20N2O6/c27-23(25-11-15-4-6-19-21(8-15)31-13-29-19)17-2-1-3-18(10-17)24(28)26-12-16-5-7-20-22(9-16)32-14-30-20/h1-10H,11-14H2,(H,25,27)(H,26,28)
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n/an/a 7.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247213
PNG
(3-ethyl-4-(1-(furan-2-ylmethyl)-2,6-dimethylpyridi...)
Show SMILES CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1
Show InChI InChI=1S/C17H18N2O2S2/c1-4-18-15(16(20)23-17(18)22)13-8-11(2)19(12(3)9-13)10-14-6-5-7-21-14/h5-9H,4,10H2,1-3H3
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n/an/a 8.08E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40462
PNG
(5-[[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimid...)
Show SMILES COC(=O)c1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1
Show InChI InChI=1S/C17H12N2O4S3/c1-22-16(21)11-5-4-9(23-11)7-26-17-18-14(20)13-10(8-25-15(13)19-17)12-3-2-6-24-12/h2-6,8H,7H2,1H3,(H,18,19,20)
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n/an/a 8.41E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247210
PNG
(CHEMBL515767 | N-(benzo[d][1,3]dioxol-5-yl)-2-(5-(...)
Show SMILES Fc1ccccc1-c1nnn(CC(=O)Nc2ccc3OCOc3c2)n1
Show InChI InChI=1S/C16H12FN5O3/c17-12-4-2-1-3-11(12)16-19-21-22(20-16)8-15(23)18-10-5-6-13-14(7-10)25-9-24-13/h1-7H,8-9H2,(H,18,23)
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n/an/a 9.36E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247208
PNG
(2-oxo-2-phenylethyl 1-(methylsulfonyl)indoline-5-c...)
Show SMILES CS(=O)(=O)N1CCc2cc(ccc12)C(=O)OCC(=O)c1ccccc1
Show InChI InChI=1S/C18H17NO5S/c1-25(22,23)19-10-9-14-11-15(7-8-16(14)19)18(21)24-12-17(20)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
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n/an/a 9.92E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247466
PNG
(CHEMBL462629 | cid_5600879 | ethyl 2-cyano-2-(quin...)
Show SMILES CCOC(=O)C(C#N)c1cnc2ccccc2n1
Show InChI InChI=1S/C13H11N3O2/c1-2-18-13(17)9(7-14)12-8-15-10-5-3-4-6-11(10)16-12/h3-6,8-9H,2H2,1H3
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n/an/a 1.03E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM29532
PNG
((1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 1.04E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40458
PNG
(3-[(2Z)-2-(3-allyl-4-keto-2-thioxo-thiazolidin-5-y...)
Show SMILES OS(=O)(=O)CCCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O
Show InChI InChI=1S/C16H16N2O4S4/c1-2-8-18-14(19)13(25-16(18)23)15-17(9-5-10-26(20,21)22)11-6-3-4-7-12(11)24-15/h2-4,6-7H,1,5,8-10H2,(H,20,21,22)/b15-13-
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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 (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247259
PNG
(6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-((1,2,...)
Show SMILES COc1ccc(C2C(C(C)=O)=C(C)N=c3sc(=Cc4cc(C)n(C)c4C)c(=O)n23)c(OC)c1
Show InChI InChI=1S/C25H27N3O4S/c1-13-10-17(15(3)27(13)5)11-21-24(30)28-23(19-9-8-18(31-6)12-20(19)32-7)22(16(4)29)14(2)26-25(28)33-21/h8-12,23H,1-7H3
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n/an/a 1.15E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40464
PNG
(3-[(2Z)-2-(3-ethyl-4-keto-2-thioxo-thiazolidin-5-y...)
Show SMILES CCN1C(=S)S\C(C1=O)=C1/Sc2ccccc2N1CCCS(O)(=O)=O
Show InChI InChI=1S/C15H16N2O4S4/c1-2-16-13(18)12(24-15(16)22)14-17(8-5-9-25(19,20)21)10-6-3-4-7-11(10)23-14/h3-4,6-7H,2,5,8-9H2,1H3,(H,19,20,21)/b14-12-
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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 (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247260
PNG
(3-ethyl-5-(1-methylpyridin-2(1H)-ylidene)-2-thioxo...)
Show SMILES CCN1C(=S)S\C(C1=O)=C1/C=CC=CN1C
Show InChI InChI=1S/C11H12N2OS2/c1-3-13-10(14)9(16-11(13)15)8-6-4-5-7-12(8)2/h4-7H,3H2,1-2H3/b9-8+
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n/an/a 1.26E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247212
PNG
(CHEMBL516029 | cid_2999799 | ethyl 1-(3-(1-cyano-2...)
Show SMILES CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC(C1)C(=O)OCC
Show InChI InChI=1S/C21H24N4O4/c1-3-28-20(26)14-8-7-11-25(13-14)19-18(15(12-22)21(27)29-4-2)23-16-9-5-6-10-17(16)24-19/h5-6,9-10,14-15H,3-4,7-8,11,13H2,1-2H3
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n/an/a>1.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247460
PNG
(4-(methyl(4-phenylthiazol-2-yl)amino)phenol | CHEM...)
Show SMILES CN(c1nc(cs1)-c1ccccc1)c1ccc(O)cc1
Show InChI InChI=1S/C16H14N2OS/c1-18(13-7-9-14(19)10-8-13)16-17-15(11-20-16)12-5-3-2-4-6-12/h2-11,19H,1H3
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n/an/a 1.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40477
PNG
(2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propa...)
Show SMILES CC(C)N1CCc2c(C1)sc(NC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1)c2C(N)=O
Show InChI InChI=1S/C22H28N4O5S2/c1-14(2)25-8-7-17-18(13-25)32-22(19(17)20(23)27)24-21(28)15-3-5-16(6-4-15)33(29,30)26-9-11-31-12-10-26/h3-6,14H,7-13H2,1-2H3,(H2,23,27)(H,24,28)
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n/an/a>1.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247211
PNG
(4-isobutyramido-N-(5-(methoxymethyl)-1,3,4-thiadia...)
Show SMILES COCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1
Show InChI InChI=1S/C15H18N4O3S/c1-9(2)13(20)16-11-6-4-10(5-7-11)14(21)17-15-19-18-12(23-15)8-22-3/h4-7,9H,8H2,1-3H3,(H,16,20)(H,17,19,21)
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n/an/a 1.53E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40471
PNG
(2-[(5-keto-1,2-dihydro-1,2,4-triazol-3-yl)methylth...)
Show SMILES O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C19H20N4O4S/c24-18(13-28-12-17-21-19(25)23-22-17)20-9-10-26-15-7-4-8-16(11-15)27-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,20,24)(H2,21,22,23,25)
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n/an/a 1.65E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247488
PNG
(6-(3-methylbenzyl)-3-(4-methylbenzyl)-3H-[1,2,3]tr...)
Show SMILES Cc1ccc(Cn2nnc3c2ncn(Cc2cccc(C)c2)c3=O)cc1
Show InChI InChI=1S/C20H19N5O/c1-14-6-8-16(9-7-14)12-25-19-18(22-23-25)20(26)24(13-21-19)11-17-5-3-4-15(2)10-17/h3-10,13H,11-12H2,1-2H3
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n/an/a 2.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247257
PNG
(CHEMBL474933 | cid_6398902 | triethylamine (E)-3-(...)
Show SMILES CN1C(=S)S\C(C1=O)=C1/C=Cc2ccccc2N1CCCS(O)(=O)=O
Show InChI InChI=1S/C16H16N2O4S3/c1-17-15(19)14(24-16(17)23)13-8-7-11-5-2-3-6-12(11)18(13)9-4-10-25(20,21)22/h2-3,5-8H,4,9-10H2,1H3,(H,20,21,22)/b14-13+
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n/an/a 2.47E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM37365
PNG
(5-Amino-7-furan-2-yl-2-[1-furan-2-yl-meth-(Z)-ylid...)
Show SMILES CCOC(=O)C1=C(N)n2c(=O)c(=Cc3ccco3)sc2=C(C1c1ccco1)C(=O)OC
Show InChI InChI=1S/C21H18N2O7S/c1-3-28-21(26)15-14(12-7-5-9-30-12)16(20(25)27-2)19-23(17(15)22)18(24)13(31-19)10-11-6-4-8-29-11/h4-10,14H,3,22H2,1-2H3
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50247464
PNG
(6-amino-1-(3-bromo-2-chloro-4-hydroxy-5-methoxyphe...)
Show SMILES COc1cc(c(Cl)c(Br)c1O)-n1nc(C)c2C(C(C#N)C(=N)Oc12)c1ccccc1
Show InChI InChI=1S/C21H16BrClN4O3/c1-10-15-16(11-6-4-3-5-7-11)12(9-24)20(25)30-21(15)27(26-10)13-8-14(29-2)19(28)17(22)18(13)23/h3-8,12,16,25,28H,1-2H3
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40472
PNG
(MLS000065062 | N-[2-(2,4-dichlorophenoxy)-1-oxoeth...)
Show SMILES Clc1ccc(OCC(=O)NC(=O)N2CCCCC2)c(Cl)c1
Show InChI InChI=1S/C14H16Cl2N2O3/c15-10-4-5-12(11(16)8-10)21-9-13(19)17-14(20)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9H2,(H,17,19,20)
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40466
PNG
(1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulf...)
Show SMILES CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1
Show InChI InChI=1S/C15H20N4OS/c1-5-19-13(11-8-6-7-9-16-11)17-18-14(19)21-10-12(20)15(2,3)4/h6-9H,5,10H2,1-4H3
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40476
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-1,3-dimethyl-7-...)
Show SMILES Cn1c2nc(CN3CCN(CC3)C(=O)c3ccco3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C26H30N6O4/c1-28-23-22(25(34)29(2)26(28)35)32(12-6-10-19-8-4-3-5-9-19)21(27-23)18-30-13-15-31(16-14-30)24(33)20-11-7-17-36-20/h3-5,7-9,11,17H,6,10,12-16,18H2,1-2H3
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40474
PNG
(MLS000116891 | SMR000093845 | cid_5307882)
Show SMILES CCOC(=O)CN1CC23OC(C=C2)C(C3C1=O)C(=O)Nc1cc(OC)ccc1OC
Show InChI InChI=1S/C21H24N2O7/c1-4-29-16(24)10-23-11-21-8-7-15(30-21)17(18(21)20(23)26)19(25)22-13-9-12(27-2)5-6-14(13)28-3/h5-9,15,17-18H,4,10-11H2,1-3H3,(H,22,25)
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40468
PNG
(2-[1-(1H-benzimidazol-2-yl)-5-keto-3-pyrazolin-3-y...)
Show SMILES COC(=O)Cc1cc(=O)n([nH]1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C13H12N4O3/c1-20-12(19)7-8-6-11(18)17(16-8)13-14-9-4-2-3-5-10(9)15-13/h2-6,16H,7H2,1H3,(H,14,15)
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40461
PNG
((4E)-4-[(2-hydroxyethylamino)methylene]-2-phenyl-i...)
Show SMILES OCCN=Cc1c(O)n(-c2ccccc2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H16N2O3/c21-11-10-19-12-16-14-8-4-5-9-15(14)17(22)20(18(16)23)13-6-2-1-3-7-13/h1-9,12,21,23H,10-11H2
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40473
PNG
(MLS000117129 | N-(2,3-dihydro-1,4-benzodioxin-6-yl...)
Show SMILES COCCN1Cc2cccc(C(=O)Nc3ccc4OCCOc4c3)c2C1=O
Show InChI InChI=1S/C20H20N2O5/c1-25-8-7-22-12-13-3-2-4-15(18(13)20(22)24)19(23)21-14-5-6-16-17(11-14)27-10-9-26-16/h2-6,11H,7-10,12H2,1H3,(H,21,23)
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40470
PNG
(5-[2-[(5-chloranylpyridin-2-yl)amino]-1,3-thiazol-...)
Show SMILES Cc1nc(N)sc1-c1csc(Nc2ccc(Cl)cn2)n1
Show InChI InChI=1S/C12H10ClN5S2/c1-6-10(20-11(14)16-6)8-5-19-12(17-8)18-9-3-2-7(13)4-15-9/h2-5H,1H3,(H2,14,16)(H,15,17,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40459
PNG
((3-Trifluoromethyl-5,6,7,8-tetrahydro-4H-cyclohept...)
Show SMILES OC(=O)Cn1nc(c2CCCCCc12)C(F)(F)F
Show InChI InChI=1S/C11H13F3N2O2/c12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h1-6H2,(H,17,18)
PDB
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40463
PNG
((1Z)-1-[anilino(4-morpholinyl)methylidene]-3-pheny...)
Show SMILES O=C(NC(=Nc1ccccc1)N1CCOCC1)Nc1ccccc1
Show InChI InChI=1S/C18H20N4O2/c23-18(20-16-9-5-2-6-10-16)21-17(22-11-13-24-14-12-22)19-15-7-3-1-4-8-15/h1-10H,11-14H2,(H2,19,20,21,23)
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM40465
PNG
((4-methoxy-6-morpholino-s-triazin-2-yl)amine | 4-m...)
Show SMILES COc1nc(N)nc(n1)N1CCOCC1
Show InChI InChI=1S/C8H13N5O2/c1-14-8-11-6(9)10-7(12-8)13-2-4-15-5-3-13/h2-5H2,1H3,(H2,9,10,11,12)
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n/an/a>3.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM32065
PNG
(2-[3-(2-furanylmethyl)-5-[[4-(N-methylanilino)phen...)
Show SMILES CN(c1ccccc1)c1ccc(C=c2s\c(=C(\C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1
Show InChI InChI=1S/C29H27N3O3S/c1-29(2,3)26(33)24(18-30)28-32(19-23-11-8-16-35-23)27(34)25(36-28)17-20-12-14-22(15-13-20)31(4)21-9-6-5-7-10-21/h5-17H,19H2,1-4H3/b25-17?,28-24-
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n/an/a 5.48E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%