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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 209.2
BDBM12590
Purchase
Wt: 208.1
BDBM46141
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Wt: 221.2
BDBM50662
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Wt: 191.1
BDBM50567
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Wt: 214.1
BDBM53174
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Wt: 222.1
BDBM52992
Wt: 194.2
BDBM60675
Wt: 169.1
BDBM81264
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Wt: 185.1
BDBM89224
Wt: 174.1
BDBM91515
Wt: 224.2
BDBM114204
Wt: 191.1
BDBM114205
Wt: 209.2
BDBM115150
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Wt: 220.1
BDBM50046757
Wt: 197.1
BDBM60928
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Displayed 1 to 15 (of 244 total )  |  Next  |  Last  >>

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

Found 91 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
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM81264
PNG
(5-(2-aminoethyl)benzene-1,2,4-triol;hydrobromide |...)
Show SMILES NCCc1cc(O)c(O)cc1O
Show InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
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12n/an/an/an/an/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Evaluated for the Competitive inhibition of uptake of dopamine transporter


J Med Chem 38: 4087-97 (1995)


Article DOI: 10.1021/jm00020a024
BindingDB Entry DOI: 10.7270/Q2930S73
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM81264
PNG
(5-(2-aminoethyl)benzene-1,2,4-triol;hydrobromide |...)
Show SMILES NCCc1cc(O)c(O)cc1O
Show InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
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51n/an/an/an/an/an/an/an/a



University of Oklahoma

Curated by ChEMBL


Assay Description
Evaluated for the Competitive inhibition of uptake of norepinephrine


J Med Chem 38: 4087-97 (1995)


Article DOI: 10.1021/jm00020a024
BindingDB Entry DOI: 10.7270/Q2930S73
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)
BDBM60928
PNG
(BDBM50130192 | L-3,4-dihydroxyphenylalanine | L-DO...)
Show SMILES N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
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n/an/a 526n/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)
BDBM60928
PNG
(BDBM50130192 | L-3,4-dihydroxyphenylalanine | L-DO...)
Show SMILES N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
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n/an/a 662n/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)
BDBM50567
PNG
(2-(4-hydroxy-1H-indol-3-yl)acetic acid | 2-(4-oxid...)
Show SMILES OC(=O)Cc1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C10H9NO3/c12-8-3-1-2-7-10(8)6(5-11-7)4-9(13)14/h1-3,5,11-12H,4H2,(H,13,14)
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n/an/a 677n/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)
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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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)
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
ubiquitin-conjugating enzyme E2I


(Homo sapiens)
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
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n/an/a 990n/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/Q2V986G8
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM89224
PNG
(6-(2-furanyl)-[1,2,4]triazolo[4,3-a]pyridine | 6-(...)
Show SMILES c1coc(c1)-c1ccc2nncn2c1
Show InChI InChI=1S/C10H7N3O/c1-2-9(14-5-1)8-3-4-10-12-11-7-13(10)6-8/h1-7H
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n/an/a 1.18E+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
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 1.31E+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 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4GWX
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM81264
PNG
(5-(2-aminoethyl)benzene-1,2,4-triol;hydrobromide |...)
Show SMILES NCCc1cc(O)c(O)cc1O
Show InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
PDB
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n/an/a 1.35E+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
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 1.58E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2NC5ZRN
More data for this
Ligand-Target Pair
neuronal munc18-1 binding protein


(Rattus norvegicus)
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
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n/an/a 1.66E+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 (2009)


BindingDB Entry DOI: 10.7270/Q20P0XFH
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
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n/an/a 1.75E+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
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM81264
PNG
(5-(2-aminoethyl)benzene-1,2,4-triol;hydrobromide |...)
Show SMILES NCCc1cc(O)c(O)cc1O
Show InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
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n/an/a 1.87E+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)
BDBM91515
PNG
(8-aminoquinoline-5,6-dione | 8-aminoquinoline-5,6-...)
Show SMILES NC1=CC(=O)C(=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O2/c10-6-4-7(12)9(13)5-2-1-3-11-8(5)6/h1-4H,10H2
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n/an/a 2.14E+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
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM89224
PNG
(6-(2-furanyl)-[1,2,4]triazolo[4,3-a]pyridine | 6-(...)
Show SMILES c1coc(c1)-c1ccc2nncn2c1
Show InChI InChI=1S/C10H7N3O/c1-2-9(14-5-1)8-3-4-10-12-11-7-13(10)6-8/h1-7H
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n/an/a 2.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2N58K09
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
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM114205
PNG
(2,5,8(1H)-Quinolinetrione, 6-hydroxy- | 8-hydroxy-...)
Show SMILES O=C1CC(=O)c2[nH]c(=O)ccc2C1=O
Show InChI InChI=1S/C9H5NO4/c11-5-3-6(12)9(14)4-1-2-7(13)10-8(4)5/h1-2H,3H2,(H,10,13)
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n/an/a 3.80E+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
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

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)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 4.34E+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)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 4.46E+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
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM89224
PNG
(6-(2-furanyl)-[1,2,4]triazolo[4,3-a]pyridine | 6-(...)
Show SMILES c1coc(c1)-c1ccc2nncn2c1
Show InChI InChI=1S/C10H7N3O/c1-2-9(14-5-1)8-3-4-10-12-11-7-13(10)6-8/h1-7H
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n/an/a 4.58E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2NC5ZRN
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

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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50567
PNG
(2-(4-hydroxy-1H-indol-3-yl)acetic acid | 2-(4-oxid...)
Show SMILES OC(=O)Cc1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C10H9NO3/c12-8-3-1-2-7-10(8)6(5-11-7)4-9(13)14/h1-3,5,11-12H,4H2,(H,13,14)
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n/an/a 4.87E+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
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)
BDBM50046757
PNG
(2-Cyano-3-(3,4,5-trihydroxy-phenyl)-acrylamide | C...)
Show SMILES NC(=O)C(=C\c1cc(O)c(O)c(O)c1)\C#N
Show InChI InChI=1S/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16)/b6-1+
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n/an/a 5.16E+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
SUMO/sentrin specific peptidase family member 8


(Homo sapiens)
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
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n/an/a 5.41E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM2870
More data for this
Ligand-Target Pair
SUMO/sentrin specific peptidase family member 8


(Homo sapiens)
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
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n/an/a 5.41E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2P849HJ
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM114204
PNG
((6-amino-10-methyl-acridin-10-ium-3-yl)amine;chlor...)
Show SMILES Cn1c2cc(N)ccc2cc2ccc(=[NH2+])cc12
Show InChI InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8,15H,16H2,1H3/p+1
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n/an/a 5.49E+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
tyrosyl-DNA phosphodiesterase 2


(Homo sapiens)
BDBM91515
PNG
(8-aminoquinoline-5,6-dione | 8-aminoquinoline-5,6-...)
Show SMILES NC1=CC(=O)C(=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O2/c10-6-4-7(12)9(13)5-2-1-3-11-8(5)6/h1-4H,10H2
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n/an/a 5.99E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2WS8RXV
More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens)
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
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n/an/a 6.47E+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/Q2BP0175
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50567
PNG
(2-(4-hydroxy-1H-indol-3-yl)acetic acid | 2-(4-oxid...)
Show SMILES OC(=O)Cc1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C10H9NO3/c12-8-3-1-2-7-10(8)6(5-11-7)4-9(13)14/h1-3,5,11-12H,4H2,(H,13,14)
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n/an/a 6.74E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2NC5ZRN
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM91515
PNG
(8-aminoquinoline-5,6-dione | 8-aminoquinoline-5,6-...)
Show SMILES NC1=CC(=O)C(=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O2/c10-6-4-7(12)9(13)5-2-1-3-11-8(5)6/h1-4H,10H2
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n/an/a 6.96E+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)
BDBM114205
PNG
(2,5,8(1H)-Quinolinetrione, 6-hydroxy- | 8-hydroxy-...)
Show SMILES O=C1CC(=O)c2[nH]c(=O)ccc2C1=O
Show InChI InChI=1S/C9H5NO4/c11-5-3-6(12)9(14)4-1-2-7(13)10-8(4)5/h1-2H,3H2,(H,10,13)
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n/an/a 7.38E+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)
BDBM50567
PNG
(2-(4-hydroxy-1H-indol-3-yl)acetic acid | 2-(4-oxid...)
Show SMILES OC(=O)Cc1c[nH]c2cccc(O)c12
Show InChI InChI=1S/C10H9NO3/c12-8-3-1-2-7-10(8)6(5-11-7)4-9(13)14/h1-3,5,11-12H,4H2,(H,13,14)
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n/an/a 7.41E+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
Glyceraldehyde-3-phosphate dehydrogenase liver


(Homo sapiens)
BDBM81264
PNG
(5-(2-aminoethyl)benzene-1,2,4-triol;hydrobromide |...)
Show SMILES NCCc1cc(O)c(O)cc1O
Show InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
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n/an/a 8.00E+3n/an/an/an/an/an/a



New York University

Curated by ChEMBL


Assay Description
Inhibition of GAPDH


Nat Chem Biol 3: 55-9 (2007)


Article DOI: 10.1038/nchembio833
BindingDB Entry DOI: 10.7270/Q29W0FPQ
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens)
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 8.88E+3n/an/an/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50662
PNG
(2-((E)-2-Furan-2-yl-vinyl)-quinoline | 2-[(E)-2-(2...)
Show SMILES C(=C/c1ccc2ccccc2n1)\c1ccco1
Show InChI InChI=1S/C15H11NO/c1-2-6-15-12(4-1)7-8-13(16-15)9-10-14-5-3-11-17-14/h1-11H/b10-9+
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n/an/a 9.47E+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
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM50046757
PNG
(2-Cyano-3-(3,4,5-trihydroxy-phenyl)-acrylamide | C...)
Show SMILES NC(=O)C(=C\c1cc(O)c(O)c(O)c1)\C#N
Show InChI InChI=1S/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16)/b6-1+
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n/an/a 9.60E+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
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 9.99E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
MKP-3


(Rattus norvegicus)
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Sanford-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 (2009)


BindingDB Entry DOI: 10.7270/Q2W66J6B
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
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n/an/a 1.08E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12590
PNG
((6-aminoacridin-3-yl)amine;sulfuric acid;hydrate |...)
Show SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Show InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
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n/an/a 1.20E+4n/an/an/an/a8.022



Astex



Assay Description
The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...


J Med Chem 49: 1346-55 (2006)


Article DOI: 10.1021/jm050850v
BindingDB Entry DOI: 10.7270/Q20863J2
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM89224
PNG
(6-(2-furanyl)-[1,2,4]triazolo[4,3-a]pyridine | 6-(...)
Show SMILES c1coc(c1)-c1ccc2nncn2c1
Show InChI InChI=1S/C10H7N3O/c1-2-9(14-5-1)8-3-4-10-12-11-7-13(10)6-8/h1-7H
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n/an/a 1.50E+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: 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)
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
PDB
MMDB

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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 (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
Apoptotic peptidase activating factor 1


(Homo sapiens)
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
PDB
MMDB

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n/an/a 1.58E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM115150
PNG
(3-(4-morpholinylmethyl)benzene-1,2-diol | 3-(morph...)
Show SMILES Oc1cccc(CN2CCOCC2)c1O
Show InChI InChI=1S/C11H15NO3/c13-10-3-1-2-9(11(10)14)8-12-4-6-15-7-5-12/h1-3,13-14H,4-8H2
PDB
MMDB

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UniChem
n/an/a 1.58E+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: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2KD1WKS
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM53174
PNG
(3,6-bis(2-furanyl)-1,2,4,5-tetrazine | 3,6-bis(2-f...)
Show SMILES c1coc(c1)-c1nnc(nn1)-c1ccco1
Show InChI InChI=1S/C10H6N4O2/c1-3-7(15-5-1)9-11-13-10(14-12-9)8-4-2-6-16-8/h1-6H
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n/an/a 1.77E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2PZ578V
More data for this
Ligand-Target Pair
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