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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 186.1
BDBM4339
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Wt: 233.2
BDBM38924
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Wt: 234.2
BDBM40697
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Wt: 229.3
BDBM39724
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Wt: 166.1
BDBM50570
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Wt: 225.2
BDBM50489
Wt: 168.1
BDBM52946
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Wt: 222.1
BDBM52992
Wt: 194.2
BDBM60675
Wt: 184.1
BDBM65301
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Wt: 212.2
BDBM76155
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Wt: 206.1
BDBM76188
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Wt: 207.2
BDBM76196
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Wt: 214.2
BDBM75756
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Wt: 168.1
BDBM50252093
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Displayed 1 to 15 (of 351 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 136 hits in this display   
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
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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PubMed
162n/an/an/an/an/an/an/an/a



Sandia National Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PYK2 by ESI-MS analysis


J Med Chem 55: 1926-39 (2012)


Article DOI: 10.1021/jm200979x
BindingDB Entry DOI: 10.7270/Q2R212DQ
More data for this
Ligand-Target Pair
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
BDBM52946
PNG
(2-(3,4-dihydroxyphenyl)acetic acid | 2-[3,4-bis(ox...)
Show SMILES OC(=O)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
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9.00E+3n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


J Biol Chem 261: 7819-23 (1986)


BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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>1.00E+4n/an/an/an/an/an/an/an/a



Sandia National Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ZAP70 using EEEEYEEEE as substrate by ESI-MS analysis


J Med Chem 55: 1926-39 (2012)


Article DOI: 10.1021/jm200979x
BindingDB Entry DOI: 10.7270/Q2R212DQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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1.10E+4 -28.0 3.50E+4n/an/an/an/a7.622



Hebrew University of Jerusalem



Assay Description
The activity of EGFR, preactivated with EGF, is measured by its ability to transfer terminal phosphate from [gamma-32P]ATP to poly(GAT) substrate.


J Med Chem 32: 2344-52 (1989)


Article DOI: 10.1021/jm00130a020
BindingDB Entry DOI: 10.7270/Q2G44NHF
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM52992
PNG
(4,5,7,8-tetrahydroxy-1,2-naphthoquinone | 4,5,7,8-...)
Show SMILES Oc1cc(O)c2C(=O)CC(=O)C(=O)c2c1O
Show InChI InChI=1S/C10H6O6/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1,11,13,15H,2H2
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n/an/a 85.0n/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) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2Q52N9H
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM52992
PNG
(4,5,7,8-tetrahydroxy-1,2-naphthoquinone | 4,5,7,8-...)
Show SMILES Oc1cc(O)c2C(=O)CC(=O)C(=O)c2c1O
Show InChI InChI=1S/C10H6O6/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1,11,13,15H,2H2
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n/an/a 742n/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) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2KD1WKS
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 1.48E+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) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2KD1WKS
More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 1.55E+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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q24B2ZQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 1.77E+3n/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 assessed as activity of carbonic anhydrase 2 esterase activity against 4-nitrophenyl acetate


Bioorg Med Chem Lett 18: 3938-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.024
BindingDB Entry DOI: 10.7270/Q2ZW1KQ3
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM39724
PNG
(4-(2-benzylsulfanylethyl)pyridine;phosphoric acid ...)
Show SMILES C(Cc1ccncc1)SCc1ccccc1
Show InChI InChI=1S/C14H15NS/c1-2-4-14(5-3-1)12-16-11-8-13-6-9-15-10-7-13/h1-7,9-10H,8,11-12H2
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n/an/a 2.01E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2MS3R5M
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 2.26E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 2.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM38924
PNG
(2,6-bis(2-pyridinyl)pyridine | 2,6-bis(2-pyridyl)p...)
Show SMILES c1ccc(nc1)-c1cccc(n1)-c1ccccn1
Show InChI InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
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n/an/a 2.82E+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/Q2PR7TCX
More data for this
Ligand-Target Pair
ubiquitin-conjugating enzyme E2I


(Homo sapiens)
BDBM60675
PNG
((5E)-2-amino-5-(2-furanylmethylidene)-4-thiazolone...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccco1
Show InChI InChI=1S/C8H6N2O2S/c9-8-10-7(11)6(13-8)4-5-2-1-3-12-5/h1-4H,(H2,9,10,11)
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n/an/a 2.89E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986G8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38924
PNG
(2,6-bis(2-pyridinyl)pyridine | 2,6-bis(2-pyridyl)p...)
Show SMILES c1ccc(nc1)-c1cccc(n1)-c1ccccn1
Show InChI InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
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n/an/a 2.95E+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/Q2TH8K3N
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM60675
PNG
((5E)-2-amino-5-(2-furanylmethylidene)-4-thiazolone...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccco1
Show InChI InChI=1S/C8H6N2O2S/c9-8-10-7(11)6(13-8)4-5-2-1-3-12-5/h1-4H,(H2,9,10,11)
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n/an/a 3.99E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2KD1WKS
More data for this
Ligand-Target Pair
probable DNA dC->dU-editing enzyme APOBEC-3A


(Homo sapiens)
BDBM76188
PNG
(1-methyl-5-methylsulfonyl-3-nitro-1,2,4-triazole |...)
Show SMILES Cn1nc(nc1S(C)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C4H6N4O4S/c1-7-4(13(2,11)12)5-3(6-7)8(9)10/h1-2H3
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n/an/a 4.14E+3n/an/an/an/an/a25



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24F1P6P
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50489
PNG
((5E)-5-[(5-methyl-2-furanyl)methylidene]-4-sulfany...)
Show SMILES Cc1ccc(C=C2SC(O)=NC2=S)o1
Show InChI InChI=1S/C9H7NO2S2/c1-5-2-3-6(12-5)4-7-8(13)10-9(11)14-7/h2-4H,1H3,(H,10,11,13)
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n/an/a 4.16E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM52946
PNG
(2-(3,4-dihydroxyphenyl)acetic acid | 2-[3,4-bis(ox...)
Show SMILES OC(=O)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
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n/an/a 4.17E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a 4.22E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM76196
PNG
(3-phenyl-2-(trimethylammonio)propanoate | 3-phenyl...)
Show SMILES C[N+](C)(C)C(Cc1ccccc1)C([O-])=O
Show InChI InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
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n/an/a 4.35E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM60675
PNG
((5E)-2-amino-5-(2-furanylmethylidene)-4-thiazolone...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccco1
Show InChI InChI=1S/C8H6N2O2S/c9-8-10-7(11)6(13-8)4-5-2-1-3-12-5/h1-4H,(H2,9,10,11)
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n/an/a 4.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM60675
PNG
((5E)-2-amino-5-(2-furanylmethylidene)-4-thiazolone...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccco1
Show InChI InChI=1S/C8H6N2O2S/c9-8-10-7(11)6(13-8)4-5-2-1-3-12-5/h1-4H,(H2,9,10,11)
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n/an/a 4.88E+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) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2Q52N9H
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 5.04E+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) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2Q52N9H
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50570
PNG
(1-(4-hydroxyphenyl)-3-oxidanyl-propan-1-one | 3-hy...)
Show SMILES OCCC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
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n/an/a 5.16E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM76188
PNG
(1-methyl-5-methylsulfonyl-3-nitro-1,2,4-triazole |...)
Show SMILES Cn1nc(nc1S(C)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C4H6N4O4S/c1-7-4(13(2,11)12)5-3(6-7)8(9)10/h1-2H3
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n/an/a 5.66E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 9.57E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 9.77E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a 9.97E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2H130G1
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM38924
PNG
(2,6-bis(2-pyridinyl)pyridine | 2,6-bis(2-pyridyl)p...)
Show SMILES c1ccc(nc1)-c1cccc(n1)-c1ccccn1
Show InChI InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
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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/Q2319T8T
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 1.07E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 1.15E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2ZS2TZG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50570
PNG
(1-(4-hydroxyphenyl)-3-oxidanyl-propan-1-one | 3-hy...)
Show SMILES OCCC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
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n/an/a 1.19E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
DNA dC->dU-editing enzyme APOBEC-3G


(Homo sapiens)
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 1.26E+4n/an/an/an/an/a25



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2HQ3XD6
More data for this
Ligand-Target Pair
probable DNA dC->dU-editing enzyme APOBEC-3A


(Homo sapiens)
BDBM76188
PNG
(1-methyl-5-methylsulfonyl-3-nitro-1,2,4-triazole |...)
Show SMILES Cn1nc(nc1S(C)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C4H6N4O4S/c1-7-4(13(2,11)12)5-3(6-7)8(9)10/h1-2H3
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n/an/a 1.31E+4n/an/an/an/an/a25



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2Q52N7M
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM38924
PNG
(2,6-bis(2-pyridinyl)pyridine | 2,6-bis(2-pyridyl)p...)
Show SMILES c1ccc(nc1)-c1cccc(n1)-c1ccccn1
Show InChI InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
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n/an/a 1.71E+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/Q26Q1VNZ
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM60675
PNG
((5E)-2-amino-5-(2-furanylmethylidene)-4-thiazolone...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccco1
Show InChI InChI=1S/C8H6N2O2S/c9-8-10-7(11)6(13-8)4-5-2-1-3-12-5/h1-4H,(H2,9,10,11)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X63KDM
More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
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n/an/a 2.16E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2WQ02FK
More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens)
BDBM60675
PNG
((5E)-2-amino-5-(2-furanylmethylidene)-4-thiazolone...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccco1
Show InChI InChI=1S/C8H6N2O2S/c9-8-10-7(11)6(13-8)4-5-2-1-3-12-5/h1-4H,(H2,9,10,11)
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n/an/a 2.17E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2BP0175
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM39724
PNG
(4-(2-benzylsulfanylethyl)pyridine;phosphoric acid ...)
Show SMILES C(Cc1ccncc1)SCc1ccccc1
Show InChI InChI=1S/C14H15NS/c1-2-4-14(5-3-1)12-16-11-8-13-6-9-15-10-7-13/h1-7,9-10H,8,11-12H2
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n/an/a 2.31E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RV0M5R
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM39724
PNG
(4-(2-benzylsulfanylethyl)pyridine;phosphoric acid ...)
Show SMILES C(Cc1ccncc1)SCc1ccccc1
Show InChI InChI=1S/C14H15NS/c1-2-4-14(5-3-1)12-16-11-8-13-6-9-15-10-7-13/h1-7,9-10H,8,11-12H2
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n/an/a 2.34E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2154FH8
More data for this
Ligand-Target Pair
DNA dC->dU-editing enzyme APOBEC-3G


(Homo sapiens)
BDBM76188
PNG
(1-methyl-5-methylsulfonyl-3-nitro-1,2,4-triazole |...)
Show SMILES Cn1nc(nc1S(C)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C4H6N4O4S/c1-7-4(13(2,11)12)5-3(6-7)8(9)10/h1-2H3
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n/an/a 2.41E+4n/an/an/an/an/a25



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2TX3CZM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM38924
PNG
(2,6-bis(2-pyridinyl)pyridine | 2,6-bis(2-pyridyl)p...)
Show SMILES c1ccc(nc1)-c1cccc(n1)-c1ccccn1
Show InChI InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs


J Med Chem 55: 8164-77 (2012)


Article DOI: 10.1021/jm301121j
BindingDB Entry DOI: 10.7270/Q2Q81F7S
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM38924
PNG
(2,6-bis(2-pyridinyl)pyridine | 2,6-bis(2-pyridyl)p...)
Show SMILES c1ccc(nc1)-c1cccc(n1)-c1ccccn1
Show InChI InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
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n/an/a 2.51E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs


J Med Chem 55: 8164-77 (2012)


Article DOI: 10.1021/jm301121j
BindingDB Entry DOI: 10.7270/Q2Q81F7S
More data for this
Ligand-Target Pair
DNA dC->dU-editing enzyme APOBEC-3G


(Homo sapiens)
BDBM76188
PNG
(1-methyl-5-methylsulfonyl-3-nitro-1,2,4-triazole |...)
Show SMILES Cn1nc(nc1S(C)(=O)=O)[N+]([O-])=O
Show InChI InChI=1S/C4H6N4O4S/c1-7-4(13(2,11)12)5-3(6-7)8(9)10/h1-2H3
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n/an/a 2.72E+4n/an/an/an/an/a25



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25H7DV5
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM39724
PNG
(4-(2-benzylsulfanylethyl)pyridine;phosphoric acid ...)
Show SMILES C(Cc1ccncc1)SCc1ccccc1
Show InChI InChI=1S/C14H15NS/c1-2-4-14(5-3-1)12-16-11-8-13-6-9-15-10-7-13/h1-7,9-10H,8,11-12H2
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n/an/a 3.03E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2W957N3
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM60675
PNG
((5E)-2-amino-5-(2-furanylmethylidene)-4-thiazolone...)
Show SMILES NC1=NC(=O)C(S1)=Cc1ccco1
Show InChI InChI=1S/C8H6N2O2S/c9-8-10-7(11)6(13-8)4-5-2-1-3-12-5/h1-4H,(H2,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem
n/an/a 3.20E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2NS0SCW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
PDB
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UniChem

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Article
PubMed
n/an/a 4.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Phospholipase C, gamma 1


(Homo sapiens)
BDBM52992
PNG
(4,5,7,8-tetrahydroxy-1,2-naphthoquinone | 4,5,7,8-...)
Show SMILES Oc1cc(O)c2C(=O)CC(=O)C(=O)c2c1O
Show InChI InChI=1S/C10H6O6/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1,11,13,15H,2H2
PDB
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UniChem

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n/an/a 4.08E+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: The Scripps Research Institute Ass...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2NC5ZV0
More data for this
Ligand-Target Pair
Glucose 6-phosphate dehydrogenase (G6PD)


(Homo sapiens (Human))
BDBM40697
PNG
(4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)-1,2...)
Show SMILES Oc1ccc(cc1O)-c1cn2CCSc2n1
Show InChI InChI=1S/C11H10N2O2S/c14-9-2-1-7(5-10(9)15)8-6-13-3-4-16-11(13)12-8/h1-2,5-6,14-15H,3-4H2
PDB

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UniChem

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n/an/a 4.10E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2V12389
More data for this
Ligand-Target Pair
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