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PubMed code 22694147

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Urea transporter 1


(Mus musculus)		BDBM50394962
PNG
(CHEMBL1394231)
Show SMILES CCc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
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n/an/a 11n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Urea transporter 1


(Mus musculus)		BDBM50394961
PNG
(CHEMBL2165788)
Show SMILES CC(F)(F)c1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C20H15F2N5O2S3/c1-20(21,22)12-4-6-14(7-5-12)32(28,29)19-18-24-17(23-11-13-3-2-9-30-13)16-15(8-10-31-16)27(18)26-25-19/h2-10H,11H2,1H3,(H,23,24)
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n/an/a 14n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394961
PNG
(CHEMBL2165788)
Show SMILES CC(F)(F)c1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C20H15F2N5O2S3/c1-20(21,22)12-4-6-14(7-5-12)32(28,29)19-18-24-17(23-11-13-3-2-9-30-13)16-15(8-10-31-16)27(18)26-25-19/h2-10H,11H2,1H3,(H,23,24)
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n/an/a 23n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B-mediated urea transport in wild type CD1 mouse erythrocytes incubated for 10 mins prior to urea addition by Stopped-flow light sca...

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394962
PNG
(CHEMBL1394231)
Show SMILES CCc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
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n/an/a 25.1n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Reversible inhibition of mouse UT-B-mediated urea transport

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Urea transporter 1


(Mus musculus)		BDBM50394964
PNG
(CHEMBL1590659)
Show SMILES Brc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C18H12BrN5O2S3/c19-11-3-5-13(6-4-11)29(25,26)18-17-21-16(20-10-12-2-1-8-27-12)15-14(7-9-28-15)24(17)23-22-18/h1-9H,10H2,(H,20,21)
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n/an/a 32n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394967
PNG
(CHEMBL2165784)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C19H15N5O3S3/c1-27-12-4-6-14(7-5-12)30(25,26)19-18-21-17(20-11-13-3-2-9-28-13)16-15(8-10-29-16)24(18)23-22-19/h2-10H,11H2,1H3,(H,20,21)
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n/an/a 104n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394972
PNG
(CHEMBL1372659)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C21H19N5O2S3/c1-13(2)14-5-7-16(8-6-14)31(27,28)21-20-23-19(22-12-15-4-3-10-29-15)18-17(9-11-30-18)26(20)25-24-21/h3-11,13H,12H2,1-2H3,(H,22,23)
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n/an/a 153n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394966
PNG
(CHEMBL2165785)
Show SMILES O=S(=O)(c1cccs1)c1nnn2c1nc(NCc1cccs1)c1sccc21
Show InChI InChI=1S/C16H11N5O2S4/c22-27(23,12-4-2-7-25-12)16-15-18-14(17-9-10-3-1-6-24-10)13-11(5-8-26-13)21(15)20-19-16/h1-8H,9H2,(H,17,18)
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n/an/a 196n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50322183
PNG
(3-(4-ethylphenylsulfonyl)-N-(3-methoxypropyl)thien...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCCCOC)nc12
Show InChI InChI=1S/C19H21N5O3S2/c1-3-13-5-7-14(8-6-13)29(25,26)19-18-21-17(20-10-4-11-27-2)16-15(9-12-28-16)24(18)23-22-19/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
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n/an/a 212n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394965
PNG
(CHEMBL2165786)
Show SMILES Fc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C18H12FN5O2S3/c19-11-3-5-13(6-4-11)29(25,26)18-17-21-16(20-10-12-2-1-8-27-12)15-14(7-9-28-15)24(17)23-22-18/h1-9H,10H2,(H,20,21)
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n/an/a 468n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394970
PNG
(CHEMBL2165781)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C19H12F3N5O2S3/c20-19(21,22)11-3-5-13(6-4-11)32(28,29)18-17-24-16(23-10-12-2-1-8-30-12)15-14(7-9-31-15)27(17)26-25-18/h1-9H,10H2,(H,23,24)
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n/an/a 537n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394969
PNG
(CHEMBL2165782)
Show SMILES FC(F)(F)Oc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccs3)nc12
Show InChI InChI=1S/C19H12F3N5O3S3/c20-19(21,22)30-11-3-5-13(6-4-11)33(28,29)18-17-24-16(23-10-12-2-1-8-31-12)15-14(7-9-32-15)27(17)26-25-18/h1-9H,10H2,(H,23,24)
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n/an/a 1.11E+3n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394963
PNG
(CHEMBL2165787)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3cccc4ccccc34)nc12
Show InChI InChI=1S/C27H23N5O2S2/c1-17(2)18-10-12-21(13-11-18)36(33,34)27-26-29-25(24-23(14-15-35-24)32(26)31-30-27)28-16-20-8-5-7-19-6-3-4-9-22(19)20/h3-15,17H,16H2,1-2H3,(H,28,29)
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n/an/a>2.50E+3n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394968
PNG
(CHEMBL2165783)
Show SMILES COc1ccc(CNc2nc3c(nnn3c3ccsc23)S(=O)(=O)c2ccc(cc2)C(C)C)cc1
Show InChI InChI=1S/C24H23N5O3S2/c1-15(2)17-6-10-19(11-7-17)34(30,31)24-23-26-22(21-20(12-13-33-21)29(23)28-27-24)25-14-16-4-8-18(32-3)9-5-16/h4-13,15H,14H2,1-3H3,(H,25,26)
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n/an/a 5.29E+3n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394974
PNG
(CHEMBL1725922)
Show SMILES CCc1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(nc12)N1CCOCC1
Show InChI InChI=1S/C19H19N5O3S2/c1-2-13-3-5-14(6-4-13)29(25,26)19-18-20-17(23-8-10-27-11-9-23)16-15(7-12-28-16)24(18)22-21-19/h3-7,12H,2,8-11H2,1H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394971
PNG
(CHEMBL2165780)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)c1nnn2c3ccsc3c(NCc3ccco3)nc12
Show InChI InChI=1S/C21H19N5O3S2/c1-13(2)14-5-7-16(8-6-14)31(27,28)21-20-23-19(22-12-15-4-3-10-29-15)18-17(9-11-30-18)26(20)25-24-21/h3-11,13H,12H2,1-2H3,(H,22,23)
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n/an/a 1.65E+4n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
Urea transporter 1


(Mus musculus)		BDBM50394973
PNG
(CHEMBL2165789)
Show SMILES Cc1ccc(cc1C)S(=O)(=O)c1nnn2c3ccsc3c(nc12)N1CCCCC1
Show InChI InChI=1S/C20H21N5O2S2/c1-13-6-7-15(12-14(13)2)29(26,27)20-19-21-18(24-9-4-3-5-10-24)17-16(8-11-28-17)25(19)23-22-20/h6-8,11-12H,3-5,9-10H2,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



San Francisco State University

Curated by ChEMBL


Assay Description
Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins

J Med Chem 55: 5942-50 (2012)


Article DOI: 10.1021/jm300491y
BindingDB Entry DOI: 10.7270/Q29Z961D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%