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PubChem AID 829

Compile data set for download or QSAR
Found 21 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
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32672
PNG
(MLS000097371 | N-[4-(1H-1,2,3-benzotriazol-1-ylcar...)
Show SMILES CCCC(=O)Nc1ccc(cc1)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C17H16N4O2/c1-2-5-16(22)18-13-10-8-12(9-11-13)17(23)21-15-7-4-3-6-14(15)19-20-21/h3-4,6-11H,2,5H2,1H3,(H,18,22)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32801
PNG
(1,3-benzodioxol-5-yl(1-benzotriazolyl)methanone | ...)
Show SMILES O=C(c1ccc2OCOc2c1)n1nnc2ccccc12
Show InChI InChI=1S/C14H9N3O3/c18-14(9-5-6-12-13(7-9)20-8-19-12)17-11-4-2-1-3-10(11)15-16-17/h1-7H,8H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32798
PNG
((2-acetyl-1-methylindol-3-yl) furan-2-carboxylate ...)
Show SMILES CC(=O)c1c(OC(=O)c2ccco2)c2ccccc2n1C
Show InChI InChI=1S/C16H13NO4/c1-10(18)14-15(21-16(19)13-8-5-9-20-13)11-6-3-4-7-12(11)17(14)2/h3-9H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32787
PNG
(1-[2-(ethylthio)benzoyl]-1H-1,2,3-benzotriazole | ...)
Show SMILES CCSc1ccccc1C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C15H13N3OS/c1-2-20-14-10-6-3-7-11(14)15(19)18-13-9-5-4-8-12(13)16-17-18/h3-10H,2H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM40382
PNG
(1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1...)
Show SMILES O=C(c1csc2CCCCc12)n1cccn1
Show InChI InChI=1S/C12H12N2OS/c15-12(14-7-3-6-13-14)10-8-16-11-5-2-1-4-9(10)11/h3,6-8H,1-2,4-5H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32673
PNG
((4-ethyl-7-methyl-2-oxidanylidene-chromen-5-yl) fu...)
Show SMILES CCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12
Show InChI InChI=1S/C17H14O5/c1-3-11-9-15(18)21-13-7-10(2)8-14(16(11)13)22-17(19)12-5-4-6-20-12/h4-9H,3H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM40886
PNG
(3-(2-furanyl)-4-oxido-1-(2-pyridinylmethoxy)-2-qui...)
Show SMILES [O-][n+]1c(-c2ccco2)c(=O)n(OCc2ccccn2)c2ccccc12
Show InChI InChI=1S/C18H13N3O4/c22-18-17(16-9-5-11-24-16)20(23)14-7-1-2-8-15(14)21(18)25-12-13-6-3-4-10-19-13/h1-11H,12H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM33609
PNG
((5-azanyl-3-morpholin-4-ylcarbonyl-1,2,4-triazol-1...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H14ClN5O3/c15-10-3-1-9(2-4-10)12(21)20-14(16)17-11(18-20)13(22)19-5-7-23-8-6-19/h1-4H,5-8H2,(H2,16,17,18)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM33575
PNG
(1-(2-furoyl)-3-(4-methoxyphenyl)-5-(methylthio)-1H...)
Show SMILES COc1ccc(cc1)-c1nc(SC)n(n1)C(=O)c1ccco1
Show InChI InChI=1S/C15H13N3O3S/c1-20-11-7-5-10(6-8-11)13-16-15(22-2)18(17-13)14(19)12-4-3-9-21-12/h3-9H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32794
PNG
(1-benzoyl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-in...)
Show SMILES Cc1nn(C(=O)c2ccccc2)c2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C17H18N2O2/c1-11-15-13(9-17(2,3)10-14(15)20)19(18-11)16(21)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32758
PNG
(1,3-Bis-(furan-2-carbonyl)-5-methyl-2-oxo-2,3-dihy...)
Show SMILES CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
Show InChI InChI=1S/C17H14N2O7/c1-3-24-16(22)13-10(2)18(14(20)11-6-4-8-25-11)17(23)19(13)15(21)12-7-5-9-26-12/h4-9H,3H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32778
PNG
(MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...)
Show SMILES Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
Show InChI InChI=1S/C14H13N3O2/c1-11-10-13(17(16-11)9-5-8-15)19-14(18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32669
PNG
((3,4-dimethoxyphenyl)-[3-(2-furanyl)-5-(methylthio...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1SC)-c1ccco1
Show InChI InChI=1S/C16H15N3O4S/c1-21-11-7-6-10(9-13(11)22-2)15(20)19-16(24-3)17-14(18-19)12-5-4-8-23-12/h4-9H,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32675
PNG
(1-(3-bromo-4-methoxybenzoyl)-1H-1,2,3-benzotriazol...)
Show SMILES COc1ccc(cc1Br)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C14H10BrN3O2/c1-20-13-7-6-9(8-10(13)15)14(19)18-12-5-3-2-4-11(12)16-17-18/h2-8H,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32761
PNG
(2-furancarboxylic acid [5-amino-1-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccco2)cc1N
Show InChI InChI=1S/C15H13N3O6S/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)24-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32791
PNG
(1-(1-benzothien-3-ylcarbonyl)-1H-pyrazole | 1-benz...)
Show SMILES O=C(c1csc2ccccc12)n1cccn1
Show InChI InChI=1S/C12H8N2OS/c15-12(14-7-3-6-13-14)10-8-16-11-5-2-1-4-9(10)11/h1-8H
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32796
PNG
(MLS000115326 | SMR000092470 | [3-(2-furanyl)-5-(me...)
Show SMILES CSc1nc(nn1C(=O)c1ccc(C)cc1)-c1ccco1
Show InChI InChI=1S/C15H13N3O2S/c1-10-5-7-11(8-6-10)14(19)18-15(21-2)16-13(17-18)12-4-3-9-20-12/h3-9H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32765
PNG
(2-(benzotriazole-1-carbonyl)benzoic acid propargyl...)
Show SMILES O=C(OCC#C)c1ccccc1C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C17H11N3O3/c1-2-11-23-17(22)13-8-4-3-7-12(13)16(21)20-15-10-6-5-9-14(15)18-19-20/h1,3-10H,11H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32797
PNG
(2-furanyl-[3-(2-furanyl)-5-(methylthio)-1,2,4-tria...)
Show SMILES CSc1nc(nn1C(=O)c1ccco1)-c1ccco1
Show InChI InChI=1S/C12H9N3O3S/c1-19-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-18-9/h2-7H,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM32762
PNG
((4-methoxycarbonylphenyl) furan-2-carboxylate | 2-...)
Show SMILES COC(=O)c1ccc(OC(=O)c2ccco2)cc1
Show InChI InChI=1S/C13H10O5/c1-16-12(14)9-4-6-10(7-5-9)18-13(15)11-3-2-8-17-11/h2-8H,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
Complement C1s subcomponent


(Homo sapiens (Human))		BDBM50077014
PNG
(2-Furan-2-yl-benzo[d][1,3]oxazin-4-one | CHEMBL244...)
Show SMILES O=c1oc(nc2ccccc12)-c1ccco1
Show InChI InChI=1S/C12H7NO3/c14-12-8-4-1-2-5-9(8)13-11(16-12)10-6-3-7-15-10/h1-7H
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20000GW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%