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Compile Data Set for Download or QSAR

Found 205 hits of Enz. Inhib. data with enzyme = 'Complement C1s' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Complement C1s


(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)
PDB
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n/an/a 380n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 850n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM32671
PNG
(3-(2-furyl)-5-(methylthio)-1-(2-thienylcarbonyl)-1...)
Show SMILES CSc1nc(nn1C(=O)c1cccs1)-c1ccco1
Show InChI InChI=1S/C12H9N3O2S2/c1-18-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-19-9/h2-7H,1H3
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n/an/a 880n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 900n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 2.14E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 2.37E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 3.83E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 4.26E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 4.62E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 4.88E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 5.35E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 5.59E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 8.54E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 1.01E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 1.13E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 1.21E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40847
PNG
(MLS000087424 | N-(2-phenylethyl)-4,5-dihydrobenzo[...)
Show SMILES O=C(NCCc1ccccc1)c1noc-2c1CCc1ccccc-21
Show InChI InChI=1S/C20H18N2O2/c23-20(21-13-12-14-6-2-1-3-7-14)18-17-11-10-15-8-4-5-9-16(15)19(17)24-22-18/h1-9H,10-13H2,(H,21,23)
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n/an/a 1.41E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 1.49E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 1.56E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 1.71E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 2.60E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 3.10E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40854
PNG
(MLS000090237 | N-[3-(4-keto-3,1-benzoxazin-2-yl)ph...)
Show SMILES CCC(=O)Nc1cccc(c1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C17H14N2O3/c1-2-15(20)18-12-7-5-6-11(10-12)16-19-14-9-4-3-8-13(14)17(21)22-16/h3-10H,2H2,1H3,(H,18,20)
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n/an/a 3.47E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(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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n/an/a 3.79E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40791
PNG
(2-furancarboxylic acid [4-(1-tetrazolyl)phenyl] es...)
Show SMILES O=C(Oc1ccc(cc1)-n1cnnn1)c1ccco1
Show InChI InChI=1S/C12H8N4O3/c17-12(11-2-1-7-18-11)19-10-5-3-9(4-6-10)16-8-13-14-15-16/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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM32755
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methylphe...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)22-15(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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40792
PNG
(2-[1,3-benzodioxol-5-ylmethyl-[2-(1-benzotriazolyl...)
Show SMILES CC(C)(C)NC(=O)C(N(Cc1ccc2OCOc2c1)C(=O)Cn1nnc2ccccc12)c1ccco1
Show InChI InChI=1S/C26H27N5O5/c1-26(2,3)27-25(33)24(21-9-6-12-34-21)30(14-17-10-11-20-22(13-17)36-16-35-20)23(32)15-31-19-8-5-4-7-18(19)28-29-31/h4-13,24H,14-16H2,1-3H3,(H,27,33)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40793
PNG
(MLS000076142 | N-(5-chloranyl-2-morpholin-4-yl-phe...)
Show SMILES Clc1ccc(N2CCOCC2)c(NC(=O)c2cnccn2)c1
Show InChI InChI=1S/C15H15ClN4O2/c16-11-1-2-14(20-5-7-22-8-6-20)12(9-11)19-15(21)13-10-17-3-4-18-13/h1-4,9-10H,5-8H2,(H,19,21)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40794
PNG
(3-sec-Butyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,...)
Show SMILES CCC(C)N1CC23OC(C=C2)C(C3C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C20H23NO4/c1-3-13(2)21-12-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-11-14-7-5-4-6-8-14/h4-10,13,15-17H,3,11-12H2,1-2H3
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40795
PNG
(2-Biphenyl-4-yl-N-(2-morpholin-4-yl-ethyl)-acetami...)
Show SMILES O=C(Cc1ccc(cc1)-c1ccccc1)NCCN1CCOCC1
Show InChI InChI=1S/C20H24N2O2/c23-20(21-10-11-22-12-14-24-15-13-22)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9H,10-16H2,(H,21,23)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40796
PNG
(MLS000075075 | N-(2-Oxo-2H-chromen-6-yl)-nicotinam...)
Show SMILES O=C(Nc1ccc2oc(=O)ccc2c1)c1cccnc1
Show InChI InChI=1S/C15H10N2O3/c18-14-6-3-10-8-12(4-5-13(10)20-14)17-15(19)11-2-1-7-16-9-11/h1-9H,(H,17,19)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40797
PNG
(MLS000075926 | N-(5-Chloro-2-methoxy-phenyl)-3-(4-...)
Show SMILES COc1ccc(Cl)cc1NC(=O)CCN1CCN(CC1)c1ccccc1C
Show InChI InChI=1S/C21H26ClN3O2/c1-16-5-3-4-6-19(16)25-13-11-24(12-14-25)10-9-21(26)23-18-15-17(22)7-8-20(18)27-2/h3-8,15H,9-14H2,1-2H3,(H,23,26)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40798
PNG
(MLS000068397 | N-(6-Pentanoylamino-pyridin-3-yl)-n...)
Show SMILES CCCCC(=O)Nc1ccc(NC(=O)c2cccnc2)cn1
Show InChI InChI=1S/C16H18N4O2/c1-2-3-6-15(21)20-14-8-7-13(11-18-14)19-16(22)12-5-4-9-17-10-12/h4-5,7-11H,2-3,6H2,1H3,(H,19,22)(H,18,20,21)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40799
PNG
(2-Methyl-2H-pyrazole-3-carboxylic acid (1,3,5-trim...)
Show SMILES Cc1nn(C)c(C)c1NC(=O)c1ccnn1C
Show InChI InChI=1S/C11H15N5O/c1-7-10(8(2)15(3)14-7)13-11(17)9-5-6-12-16(9)4/h5-6H,1-4H3,(H,13,17)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40800
PNG
(MLS000068710 | N-Cyclohexyl-4-[4-(furan-2-carbonyl...)
Show SMILES O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)NC1CCCCC1)c1ccco1
Show InChI InChI=1S/C21H27N3O6S2/c25-21(20-7-4-16-30-20)23-12-14-24(15-13-23)32(28,29)19-10-8-18(9-11-19)31(26,27)22-17-5-2-1-3-6-17/h4,7-11,16-17,22H,1-3,5-6,12-15H2
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40801
PNG
(MLS000071057 | Morpholin-4-yl-tricyclo[4.3.1.1*3,8...)
Show SMILES O=C(N1CCOCC1)C12CC3CC(CC(C3)CC1)C2
Show InChI InChI=1S/C16H25NO2/c18-15(17-3-5-19-6-4-17)16-2-1-12-7-13(10-16)9-14(8-12)11-16/h12-14H,1-11H2
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40802
PNG
(3-(4-Methyl-piperidine-1-sulfonyl)-N-thiophen-2-yl...)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1cccs1
Show InChI InChI=1S/C18H22N2O3S2/c1-14-7-9-20(10-8-14)25(22,23)17-6-2-4-15(12-17)18(21)19-13-16-5-3-11-24-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,19,21)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40803
PNG
((1H-Benzoimidazol-2-ylmethoxy)-acetic acid | 2-(1H...)
Show SMILES OC(=O)COCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H10N2O3/c13-10(14)6-15-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40804
PNG
(2-(6-amino-1'-benzyl-5-cyano-2'-keto-spiro[2H-pyra...)
Show SMILES COC(=O)Cc1n[nH]c2OC(=N)C(C#N)C3(C(=O)N(Cc4ccccc4)c4ccccc34)c12
Show InChI InChI=1S/C24H19N5O4/c1-32-19(30)11-17-20-22(28-27-17)33-21(26)16(12-25)24(20)15-9-5-6-10-18(15)29(23(24)31)13-14-7-3-2-4-8-14/h2-10,16,26H,11,13H2,1H3,(H,27,28)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40805
PNG
(4-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C23H29N3O5S/c1-4-31-23(28)25-14-12-24(13-15-25)22(27)17-26(20-7-5-6-19(3)16-20)32(29,30)21-10-8-18(2)9-11-21/h5-11,16H,4,12-15,17H2,1-3H3
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40806
PNG
((10Z)-8,8-dimethyl-10-(methylaminomethylene)pyrano...)
Show SMILES CNC=C1C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c12
Show InChI InChI=1S/C16H15NO4/c1-16(2)15(19)10(8-17-3)13-11(21-16)6-4-9-5-7-12(18)20-14(9)13/h4-8,17H,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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40807
PNG
(MLS000027885 | N-[4-[3-(benzotriazol-1-yl)propanoy...)
Show SMILES COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc12
Show InChI InChI=1S/C22H21N5O4S/c1-30-18-13-16(24-22(29)20-8-5-11-32-20)19(31-2)12-15(18)23-21(28)9-10-27-17-7-4-3-6-14(17)25-26-27/h3-8,11-13H,9-10H2,1-2H3,(H,23,28)(H,24,29)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40808
PNG
(2-(4-Dimethylamino-2-hydroxy-benzoyl)-benzoic acid...)
Show SMILES CN(C)c1ccc(C(=O)c2ccccc2C(O)=O)c(O)c1
Show InChI InChI=1S/C16H15NO4/c1-17(2)10-7-8-13(14(18)9-10)15(19)11-5-3-4-6-12(11)16(20)21/h3-9,18H,1-2H3,(H,20,21)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40493
PNG
(HEXESTROL DIPROPIONATE | MLS000028406 | SMR0000583...)
Show SMILES CCC(C(CC)c1ccc(OC(=O)CC)cc1)c1ccc(OC(=O)CC)cc1
Show InChI InChI=1S/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40809
PNG
(2-(4-carboxybutanoylamino)benzoic acid | 2-[(4-car...)
Show SMILES OC(=O)CCCC(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C12H13NO5/c14-10(6-3-7-11(15)16)13-9-5-2-1-4-8(9)12(17)18/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40810
PNG
(3-(4-hydroxyphenyl)-2-(4-hydroxyphenyl)imino-1,3-t...)
Show SMILES Oc1ccc(cc1)\N=C1/SCC(=O)N1c1ccc(O)cc1
Show InChI InChI=1S/C15H12N2O3S/c18-12-5-1-10(2-6-12)16-15-17(14(20)9-21-15)11-3-7-13(19)8-4-11/h1-8,18-19H,9H2/b16-15-
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM32766
PNG
(MLS000027597 | SMR000039734 | [4-[(2-methoxyphenyl...)
Show SMILES COc1ccccc1\N=C\c1nc(oc1OC(C)=O)-c1ccccc1
Show InChI InChI=1S/C19H16N2O4/c1-13(22)24-19-16(12-20-15-10-6-7-11-17(15)23-2)21-18(25-19)14-8-4-3-5-9-14/h3-12H,1-2H3/b20-12+
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40811
PNG
((8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)...)
Show SMILES CCOC(=O)N1CCC2=C(C#N)C(=N)C(C#N)(C#N)[C@@H]([C@H]2C1)c1ccccc1OCC
Show InChI InChI=1S/C23H23N5O3/c1-3-30-19-8-6-5-7-16(19)20-18-12-28(22(29)31-4-2)10-9-15(18)17(11-24)21(27)23(20,13-25)14-26/h5-8,18,20,27H,3-4,9-10,12H2,1-2H3/t18-,20+/m0/s1
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40812
PNG
(MLS000079835 | SMR000041618 | [3-(3-methoxyanilino...)
Show SMILES COc1cccc(NC(=O)CCP(C)(O)=O)c1
Show InChI InChI=1S/C11H16NO4P/c1-16-10-5-3-4-9(8-10)12-11(13)6-7-17(2,14)15/h3-5,8H,6-7H2,1-2H3,(H,12,13)(H,14,15)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM40813
PNG
(2-[[3-cyano-4-(2-furanyl)-5-oxo-4,6,7,8-tetrahydro...)
Show SMILES COc1ccc(NC(=O)CSC2=NC3=C(C(C2C#N)c2ccco2)C(=O)CCC3)c(OC)c1
Show InChI InChI=1S/C24H23N3O5S/c1-30-14-8-9-16(20(11-14)31-2)26-21(29)13-33-24-15(12-25)22(19-7-4-10-32-19)23-17(27-24)5-3-6-18(23)28/h4,7-11,15,22H,3,5-6,13H2,1-2H3,(H,26,29)
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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: Dr. Scott L. Diamond, University of Pen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2MP51PC
More data for this
Ligand-Target Pair
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