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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 121.1
BDBM50109609
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Wt: 177.2
BDBM50213725
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Wt: 211.2
BDBM50213728
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Wt: 135.1
BDBM50213729
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Wt: 164.2
BDBM50213732
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Wt: 179.1
BDBM50213735
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Wt: 211.3
BDBM50276252
Wt: 211.3
BDBM50276253
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Wt: 195.2
BDBM50322592
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Wt: 181.2
BDBM50322593
Wt: 199.2
BDBM50322577
Wt: 181.2
BDBM50322581
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Wt: 195.2
BDBM50322582
Wt: 209.2
BDBM50322583
Wt: 195.2
BDBM50322588
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Displayed 1 to 15 (of 853 total )  |  Next  |  Last  >>

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

Found 19 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
Cystine/glutamate transporter


(Homo sapiens)
BDBM50109609
PNG
((2R)-2-amino-3-mercaptopropanoic acid | (2R)-2-ami...)
Show SMILES N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
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PubMed
5.90E+4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Competitive inhibition of [3H]L-glutamate uptake at amino acid transport system xc- in human SNB19 cells by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Bos taurus (bovine))
BDBM50109609
PNG
((2R)-2-amino-3-mercaptopropanoic acid | (2R)-2-ami...)
Show SMILES N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
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3.50E+5n/an/an/an/an/an/an/an/a



Pohang University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.


J Med Chem 45: 911-8 (2002)


Article DOI: 10.1021/jm010272s
BindingDB Entry DOI: 10.7270/Q2VM4BJD
More data for this
Ligand-Target Pair
Proton-coupled amino acid transporter 1


(Homo sapiens)
BDBM50109609
PNG
((2R)-2-amino-3-mercaptopropanoic acid | (2R)-2-ami...)
Show SMILES N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
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4.60E+7n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human PAT1-mediated L-[3H]proline uptake in human Caco2 cells after 10 mins by liquid scintillation counting


Bioorg Med Chem 19: 6409-18 (2011)

Checked by Author
Article DOI: 10.1016/j.bmc.2011.08.058
BindingDB Entry DOI: 10.7270/Q2NZ882D
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50322583
PNG
(2-isopropyl-9H-carbazole | CHEMBL1170460)
Show SMILES CC(C)c1ccc2c(c1)[nH]c1ccccc21
Show InChI InChI=1S/C15H15N/c1-10(2)11-7-8-13-12-5-3-4-6-14(12)16-15(13)9-11/h3-10,16H,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence ...


J Med Chem 53: 5054-8 (2010)


Article DOI: 10.1021/jm100476d
BindingDB Entry DOI: 10.7270/Q23X86T4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50322582
PNG
(2-ethyl-9H-carbazole | CHEMBL1171435)
Show SMILES CCc1ccc2c(c1)[nH]c1ccccc21
Show InChI InChI=1S/C14H13N/c1-2-10-7-8-12-11-5-3-4-6-13(11)15-14(12)9-10/h3-9,15H,2H2,1H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence ...


J Med Chem 53: 5054-8 (2010)


Article DOI: 10.1021/jm100476d
BindingDB Entry DOI: 10.7270/Q23X86T4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50276253
PNG
(3-(4-tert-butylphenyl)pyridine | CHEMBL453522)
Show SMILES CC(C)(C)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C15H17N/c1-15(2,3)14-8-6-12(7-9-14)13-5-4-10-16-11-13/h4-11H,1-3H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of microtubule-stimulated recombinant Eg5 (unknown origin) assessed as inhibition ATP hydrolysis by luminescent kinase assay


Bioorg Med Chem Lett 19: 1058-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.018
BindingDB Entry DOI: 10.7270/Q20R9P8G
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50322577
PNG
(6-fluoro-2-methyl-9H-carbazole | CHEMBL1172721)
Show SMILES Cc1ccc2c(c1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C13H10FN/c1-8-2-4-10-11-7-9(14)3-5-12(11)15-13(10)6-8/h2-7,15H,1H3
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n/an/a 7.50E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence ...


J Med Chem 53: 5054-8 (2010)


Article DOI: 10.1021/jm100476d
BindingDB Entry DOI: 10.7270/Q23X86T4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50322588
PNG
(9H-carbazole-2-carbaldehyde | CHEMBL1172395)
Show SMILES O=Cc1ccc2c(c1)[nH]c1ccccc21
Show InChI InChI=1S/C13H9NO/c15-8-9-5-6-11-10-3-1-2-4-12(10)14-13(11)7-9/h1-8,14H
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n/an/a 1.30E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence ...


J Med Chem 53: 5054-8 (2010)


Article DOI: 10.1021/jm100476d
BindingDB Entry DOI: 10.7270/Q23X86T4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50322592
PNG
(9H-carbazole-3-carbaldehyde | CHEMBL1172392)
Show SMILES O=Cc1ccc2[nH]c3ccccc3c2c1
Show InChI InChI=1S/C13H9NO/c15-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)14-13/h1-8,14H
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n/an/a 1.70E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence ...


J Med Chem 53: 5054-8 (2010)


Article DOI: 10.1021/jm100476d
BindingDB Entry DOI: 10.7270/Q23X86T4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50276252
PNG
(4-(2-tert-butylphenyl)pyridine | CHEMBL505991)
Show SMILES CC(C)(C)c1ccccc1-c1ccncc1
Show InChI InChI=1S/C15H17N/c1-15(2,3)14-7-5-4-6-13(14)12-8-10-16-11-9-12/h4-11H,1-3H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of microtubule-stimulated recombinant Eg5 (unknown origin) assessed as inhibition ATP hydrolysis by luminescent kinase assay


Bioorg Med Chem Lett 19: 1058-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.018
BindingDB Entry DOI: 10.7270/Q20R9P8G
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50322581
PNG
(2-methyl-9H-carbazole | CHEMBL1173640)
Show SMILES Cc1ccc2c(c1)[nH]c1ccccc21
Show InChI InChI=1S/C13H11N/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8,14H,1H3
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n/an/a 2.20E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence ...


J Med Chem 53: 5054-8 (2010)


Article DOI: 10.1021/jm100476d
BindingDB Entry DOI: 10.7270/Q23X86T4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50322593
PNG
(1-methyl carbazole | 1-methyl-9H-carbazole | CHEMB...)
Show SMILES Cc1cccc2c1[nH]c1ccccc21
Show InChI InChI=1S/C13H11N/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8,14H,1H3
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n/an/a 2.30E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence ...


J Med Chem 53: 5054-8 (2010)


Article DOI: 10.1021/jm100476d
BindingDB Entry DOI: 10.7270/Q23X86T4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50109609
PNG
((2R)-2-amino-3-mercaptopropanoic acid | (2R)-2-ami...)
Show SMILES N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay


Bioorg Med Chem Lett 17: 3921-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.101
BindingDB Entry DOI: 10.7270/Q2542N8R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50213735
PNG
((2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic ...)
Show SMILES N[C@@H](CSCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay


Bioorg Med Chem Lett 17: 3921-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.101
BindingDB Entry DOI: 10.7270/Q2542N8R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50213732
PNG
((R)-2-amino-3-(2-aminoethylthio)propanoic acid | C...)
Show SMILES NCCSC[C@H](N)C(O)=O
Show InChI InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay


Bioorg Med Chem Lett 17: 3921-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.101
BindingDB Entry DOI: 10.7270/Q2542N8R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50213729
PNG
((R)-2-amino-3-(methylthio)propanoic acid | CHEMBL3...)
Show SMILES CSC[C@H](N)C(O)=O
Show InChI InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay


Bioorg Med Chem Lett 17: 3921-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.101
BindingDB Entry DOI: 10.7270/Q2542N8R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50213728
PNG
((R)-2-Amino-3-benzylsulfanyl-propionic acid | (R)-...)
Show SMILES N[C@@H](CSCc1ccccc1)C(O)=O
Show InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay


Bioorg Med Chem Lett 17: 3921-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.101
BindingDB Entry DOI: 10.7270/Q2542N8R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50213725
PNG
((R)-2-amino-3-(tert-butylthio)propanoic acid | CHE...)
Show SMILES CC(C)(C)SC[C@H](N)C(O)=O
Show InChI InChI=1S/C7H15NO2S/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay


Bioorg Med Chem Lett 17: 3921-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.101
BindingDB Entry DOI: 10.7270/Q2542N8R
More data for this
Ligand-Target Pair
Cystine/glutamate transporter


(Homo sapiens)
BDBM50109609
PNG
((2R)-2-amino-3-mercaptopropanoic acid | (2R)-2-ami...)
Show SMILES N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
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n/an/a 1.16E+5n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of amino acid transport system xc- in human SNB19 cells assessed as [3H]L-glutamate uptake by liquid scintillation counting


Bioorg Med Chem 18: 202-13 (2010)


Article DOI: 10.1016/j.bmc.2009.11.001
BindingDB Entry DOI: 10.7270/Q23J3DX8
More data for this
Ligand-Target Pair