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Compile Data Set for Download or QSAR

Found 2666 hits with Last Name = 'mccall' and Initial = 'j'   
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
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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 0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding Alpha-1 adrenergic receptor of crude rat brain membrane.

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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 1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50223655
PNG
(CHEMBL160763)
Show SMILES COc1cc2CCCOC(CCN3CCN(CC3)c3ccc(F)cc3)c2cc1OC
Show InChI InChI=1S/C24H31FN2O3/c1-28-23-16-18-4-3-15-30-22(21(18)17-24(23)29-2)9-10-26-11-13-27(14-12-26)20-7-5-19(25)6-8-20/h5-8,16-17,22H,3-4,9-15H2,1-2H3
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 4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding Alpha-2 adrenergic receptor of crude rat brain membrane.

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50026847
PNG
(1-[2-(6,7-Dimethoxy-isochroman-1-yl)-ethyl]-4-(4-f...)
Show SMILES COc1cc2CCOC(CCN3CCN(CC3)c3ccc(F)cc3)c2cc1OC
Show InChI InChI=1S/C23H29FN2O3/c1-27-22-15-17-8-14-29-21(20(17)16-23(22)28-2)7-9-25-10-12-26(13-11-25)19-5-3-18(24)4-6-19/h3-6,15-16,21H,7-14H2,1-2H3
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 4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding alpha-1-adrenergic receptor of crude rat brain membrane.

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10|
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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 9.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10|
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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 9.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding Alpha-1 adrenergic receptor of crude rat brain membrane.

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM50026847
PNG
(1-[2-(6,7-Dimethoxy-isochroman-1-yl)-ethyl]-4-(4-f...)
Show SMILES COc1cc2CCOC(CCN3CCN(CC3)c3ccc(F)cc3)c2cc1OC
Show InChI InChI=1S/C23H29FN2O3/c1-27-22-15-17-8-14-29-21(20(17)16-23(22)28-2)7-9-25-10-12-26(13-11-25)19-5-3-18(24)4-6-19/h3-6,15-16,21H,7-14H2,1-2H3
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 62n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM50223655
PNG
(CHEMBL160763)
Show SMILES COc1cc2CCCOC(CCN3CCN(CC3)c3ccc(F)cc3)c2cc1OC
Show InChI InChI=1S/C24H31FN2O3/c1-28-23-16-18-4-3-15-30-22(21(18)17-24(23)29-2)9-10-26-11-13-27(14-12-26)20-7-5-19(25)6-8-20/h5-8,16-17,22H,3-4,9-15H2,1-2H3
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 307n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50016897
PNG
(2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...)
Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1
Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
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 528n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]prazosin binding Alpha-1 adrenergic receptor of crude rat brain membrane.

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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 1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenergic receptor of crude rat brain membrane

J Med Chem 25: 75-81 (1982)


BindingDB Entry DOI: 10.7270/Q2TM7DBC
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356917
PNG
(US10214492, Example 268 | US11292767, Example 268)
Show SMILES CCn1ncc2ccc(cc12)-c1cc(CO[C@](C)(CC)C(O)=O)nn1-c1ccccc1N1CCCC1 |r|
Show InChI InChI=1S/C28H33N5O3/c1-4-28(3,27(34)35)36-19-22-17-26(20-12-13-21-18-29-32(5-2)25(21)16-20)33(30-22)24-11-7-6-10-23(24)31-14-8-9-15-31/h6-7,10-13,16-18H,4-5,8-9,14-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356873
PNG
(US10214492, Example 223 | US11292767, Example 223)
Show SMILES CC[C@@](C)(OCc1cc(-c2cccc(OCC(C)(C)C)c2)n(n1)-c1cccc2cnn(C)c12)C(O)=O |r|
Show InChI InChI=1S/C28H34N4O4/c1-7-28(5,26(33)34)36-17-21-15-24(19-10-8-12-22(14-19)35-18-27(2,3)4)32(30-21)23-13-9-11-20-16-29-31(6)25(20)23/h8-16H,7,17-18H2,1-6H3,(H,33,34)/t28-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356873
PNG
(US10214492, Example 223 | US11292767, Example 223)
Show SMILES CC[C@@](C)(OCc1cc(-c2cccc(OCC(C)(C)C)c2)n(n1)-c1cccc2cnn(C)c12)C(O)=O |r|
Show InChI InChI=1S/C28H34N4O4/c1-7-28(5,26(33)34)36-17-21-15-24(19-10-8-12-22(14-19)35-18-27(2,3)4)32(30-21)23-13-9-11-20-16-29-31(6)25(20)23/h8-16H,7,17-18H2,1-6H3,(H,33,34)/t28-/m1/s1
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TBA

Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356917
PNG
(US10214492, Example 268 | US11292767, Example 268)
Show SMILES CCn1ncc2ccc(cc12)-c1cc(CO[C@](C)(CC)C(O)=O)nn1-c1ccccc1N1CCCC1 |r|
Show InChI InChI=1S/C28H33N5O3/c1-4-28(3,27(34)35)36-19-22-17-26(20-12-13-21-18-29-32(5-2)25(21)16-20)33(30-22)24-11-7-6-10-23(24)31-14-8-9-15-31/h6-7,10-13,16-18H,4-5,8-9,14-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356790
PNG
(US10214492, Example 155 | US11292767, Example 155)
Show SMILES CC(C)(C)COc1cccc(c1)-c1cc(COC(C)(C)C(O)=O)nn1-c1ccccc1N1CCC1
Show InChI InChI=1S/C28H35N3O4/c1-27(2,3)19-34-22-11-8-10-20(16-22)25-17-21(18-35-28(4,5)26(32)33)29-31(25)24-13-7-6-12-23(24)30-14-9-15-30/h6-8,10-13,16-17H,9,14-15,18-19H2,1-5H3,(H,32,33)
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n/an/a 0.320n/an/an/an/an/an/a



Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356790
PNG
(US10214492, Example 155 | US11292767, Example 155)
Show SMILES CC(C)(C)COc1cccc(c1)-c1cc(COC(C)(C)C(O)=O)nn1-c1ccccc1N1CCC1
Show InChI InChI=1S/C28H35N3O4/c1-27(2,3)19-34-22-11-8-10-20(16-22)25-17-21(18-35-28(4,5)26(32)33)29-31(25)24-13-7-6-12-23(24)30-14-9-15-30/h6-8,10-13,16-17H,9,14-15,18-19H2,1-5H3,(H,32,33)
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n/an/a 0.320n/an/an/an/an/an/a


TBA

Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356906
PNG
(US10214492, Example 257 | US11292767, Example 257)
Show SMILES CCn1ncc2ccc(cc12)-c1cc(CO[C@@](C)(CC)C(O)=O)nn1Cc1ccccc1Cl |r|
Show InChI InChI=1S/C25H27ClN4O3/c1-4-25(3,24(31)32)33-16-20-13-23(30(28-20)15-19-8-6-7-9-21(19)26)17-10-11-18-14-27-29(5-2)22(18)12-17/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)/t25-/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a


TBA

Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM546758
PNG
((2R)-2-([5-(3,5-Dimethoxyphenyl)-1- [(2-ethoxyphen...)
Show SMILES CCOc1ccccc1Cn1nc(cc1-c1cc(OC)cc(OC)c1)[C@](C)(CC)OCC(O)=O |r|
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TBA

Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356913
PNG
(US10214492, Example 264)
Show SMILES CCOc1ccccc1Cn1nc(cc1-c1cc(OC)cc(OC)c1)[C@](C)(CC)OC(C)(C)C(O)=O |r|
Show InChI InChI=1S/C28H36N2O6/c1-8-28(5,36-27(3,4)26(31)32)25-17-23(20-14-21(33-6)16-22(15-20)34-7)30(29-25)18-19-12-10-11-13-24(19)35-9-2/h10-17H,8-9,18H2,1-7H3,(H,31,32)/t28-/m0/s1
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356906
PNG
(US10214492, Example 257 | US11292767, Example 257)
Show SMILES CCn1ncc2ccc(cc12)-c1cc(CO[C@@](C)(CC)C(O)=O)nn1Cc1ccccc1Cl |r|
Show InChI InChI=1S/C25H27ClN4O3/c1-4-25(3,24(31)32)33-16-20-13-23(30(28-20)15-19-8-6-7-9-21(19)26)17-10-11-18-14-27-29(5-2)22(18)12-17/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)/t25-/m0/s1
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356915
PNG
(US10214492, Example 266 | US11292767, Example 266)
Show SMILES CC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(n1)-c1ccccc1N1CCC1)C(O)=O |r|
Show InChI InChI=1S/C27H31N3O4/c1-3-27(2,26(31)32)33-18-20-17-25(19-8-6-9-22(16-19)34-21-12-13-21)30(28-20)24-11-5-4-10-23(24)29-14-7-15-29/h4-6,8-11,16-17,21H,3,7,12-15,18H2,1-2H3,(H,31,32)/t27-/m1/s1
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356915
PNG
(US10214492, Example 266 | US11292767, Example 266)
Show SMILES CC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(n1)-c1ccccc1N1CCC1)C(O)=O |r|
Show InChI InChI=1S/C27H31N3O4/c1-3-27(2,26(31)32)33-18-20-17-25(19-8-6-9-22(16-19)34-21-12-13-21)30(28-20)24-11-5-4-10-23(24)29-14-7-15-29/h4-6,8-11,16-17,21H,3,7,12-15,18H2,1-2H3,(H,31,32)/t27-/m1/s1
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356870
PNG
(US10214492, Example 220 | US11292767, Example 220)
Show SMILES CCn1ncc2ccc(cc12)-c1cc(CO[C@](C)(CC)C(O)=O)nn1Cc1ccccc1Cl |r|
Show InChI InChI=1S/C25H27ClN4O3/c1-4-25(3,24(31)32)33-16-20-13-23(30(28-20)15-19-8-6-7-9-21(19)26)17-10-11-18-14-27-29(5-2)22(18)12-17/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)/t25-/m1/s1
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356870
PNG
(US10214492, Example 220 | US11292767, Example 220)
Show SMILES CCn1ncc2ccc(cc12)-c1cc(CO[C@](C)(CC)C(O)=O)nn1Cc1ccccc1Cl |r|
Show InChI InChI=1S/C25H27ClN4O3/c1-4-25(3,24(31)32)33-16-20-13-23(30(28-20)15-19-8-6-7-9-21(19)26)17-10-11-18-14-27-29(5-2)22(18)12-17/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)/t25-/m1/s1
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356916
PNG
(US10214492, Example 267 | US11292767, Example 267)
Show SMILES CCCn1ncc2ccc(cc12)-c1cc(CO[C@](C)(CC)C(O)=O)nn1-c1ccccc1N1CCC1 |r|
Show InChI InChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356916
PNG
(US10214492, Example 267 | US11292767, Example 267)
Show SMILES CCCn1ncc2ccc(cc12)-c1cc(CO[C@](C)(CC)C(O)=O)nn1-c1ccccc1N1CCC1 |r|
Show InChI InChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356811
PNG
(US10214492, Example 172 | US11292767, Example 172)
Show SMILES CCn1ncc2cccc(-n3nc(COC(C)(C)C(O)=O)cc3-c3cccc(OCC(C)(C)C)c3)c12
Show InChI InChI=1S/C28H34N4O4/c1-7-31-25-20(16-29-31)11-9-13-23(25)32-24(15-21(30-32)17-36-28(5,6)26(33)34)19-10-8-12-22(14-19)35-18-27(2,3)4/h8-16H,7,17-18H2,1-6H3,(H,33,34)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356805
PNG
(US10214492, Example 167 | US11292767, Example 167)
Show SMILES Cn1ncc2cccc(-n3nc(COC(C)(C)C(O)=O)cc3-c3cccc(OCC(C)(C)C)c3)c12
Show InChI InChI=1S/C27H32N4O4/c1-26(2,3)17-34-21-11-7-9-18(13-21)23-14-20(16-35-27(4,5)25(32)33)29-31(23)22-12-8-10-19-15-28-30(6)24(19)22/h7-15H,16-17H2,1-6H3,(H,32,33)
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356811
PNG
(US10214492, Example 172 | US11292767, Example 172)
Show SMILES CCn1ncc2cccc(-n3nc(COC(C)(C)C(O)=O)cc3-c3cccc(OCC(C)(C)C)c3)c12
Show InChI InChI=1S/C28H34N4O4/c1-7-31-25-20(16-29-31)11-9-13-23(25)32-24(15-21(30-32)17-36-28(5,6)26(33)34)19-10-8-12-22(14-19)35-18-27(2,3)4/h8-16H,7,17-18H2,1-6H3,(H,33,34)
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356805
PNG
(US10214492, Example 167 | US11292767, Example 167)
Show SMILES Cn1ncc2cccc(-n3nc(COC(C)(C)C(O)=O)cc3-c3cccc(OCC(C)(C)C)c3)c12
Show InChI InChI=1S/C27H32N4O4/c1-26(2,3)17-34-21-11-7-9-18(13-21)23-14-20(16-35-27(4,5)25(32)33)29-31(23)22-12-8-10-19-15-28-30(6)24(19)22/h7-15H,16-17H2,1-6H3,(H,32,33)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356909
PNG
(US10214492, Example 260 | US11292767, Example 260)
Show SMILES CC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(n1)-c1ccccc1N1CCC1)C(O)=O
Show InChI InChI=1S/C27H31N3O4/c1-27(2,26(31)32)33-18-20-17-25(19-8-5-11-22(16-19)34-21-9-6-10-21)30(28-20)24-13-4-3-12-23(24)29-14-7-15-29/h3-5,8,11-13,16-17,21H,6-7,9-10,14-15,18H2,1-2H3,(H,31,32)
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356909
PNG
(US10214492, Example 260 | US11292767, Example 260)
Show SMILES CC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(n1)-c1ccccc1N1CCC1)C(O)=O
Show InChI InChI=1S/C27H31N3O4/c1-27(2,26(31)32)33-18-20-17-25(19-8-5-11-22(16-19)34-21-9-6-10-21)30(28-20)24-13-4-3-12-23(24)29-14-7-15-29/h3-5,8,11-13,16-17,21H,6-7,9-10,14-15,18H2,1-2H3,(H,31,32)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM345281
PNG
(2-[[1-[(2-Chlorophenyl)methyl]-5-(3- isobutoxyphe...)
Show SMILES CC(C)COc1cccc(c1)-c1cc(COC(C)(C)C(O)=O)nn1Cc1ccccc1Cl
Show InChI InChI=1S/C25H29ClN2O4/c1-17(2)15-31-21-10-7-9-18(12-21)23-13-20(16-32-25(3,4)24(29)30)27-28(23)14-19-8-5-6-11-22(19)26/h5-13,17H,14-16H2,1-4H3,(H,29,30)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM345281
PNG
(2-[[1-[(2-Chlorophenyl)methyl]-5-(3- isobutoxyphe...)
Show SMILES CC(C)COc1cccc(c1)-c1cc(COC(C)(C)C(O)=O)nn1Cc1ccccc1Cl
Show InChI InChI=1S/C25H29ClN2O4/c1-17(2)15-31-21-10-7-9-18(12-21)23-13-20(16-32-25(3,4)24(29)30)27-28(23)14-19-8-5-6-11-22(19)26/h5-13,17H,14-16H2,1-4H3,(H,29,30)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5ZGC
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356918
PNG
(US10214492, Example 269 | US11292767, Example 269)
Show SMILES CCn1ncc2ccc(cc12)-c1cc(CO[C@](C)(CC)C(O)=O)nn1-c1ccccc1N1CCC1 |r|
Show InChI InChI=1S/C27H31N5O3/c1-4-27(3,26(33)34)35-18-21-16-25(19-11-12-20-17-28-31(5-2)24(20)15-19)32(29-21)23-10-7-6-9-22(23)30-13-8-14-30/h6-7,9-12,15-17H,4-5,8,13-14,18H2,1-3H3,(H,33,34)/t27-/m1/s1
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM345281
PNG
(2-[[1-[(2-Chlorophenyl)methyl]-5-(3- isobutoxyphe...)
Show SMILES CC(C)COc1cccc(c1)-c1cc(COC(C)(C)C(O)=O)nn1Cc1ccccc1Cl
Show InChI InChI=1S/C25H29ClN2O4/c1-17(2)15-31-21-10-7-9-18(12-21)23-13-20(16-32-25(3,4)24(29)30)27-28(23)14-19-8-5-6-11-22(19)26/h5-13,17H,14-16H2,1-4H3,(H,29,30)
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US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10202350 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BPB
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM345281
PNG
(2-[[1-[(2-Chlorophenyl)methyl]-5-(3- isobutoxyphe...)
Show SMILES CC(C)COc1cccc(c1)-c1cc(COC(C)(C)C(O)=O)nn1Cc1ccccc1Cl
Show InChI InChI=1S/C25H29ClN2O4/c1-17(2)15-31-21-10-7-9-18(12-21)23-13-20(16-32-25(3,4)24(29)30)27-28(23)14-19-8-5-6-11-22(19)26/h5-13,17H,14-16H2,1-4H3,(H,29,30)
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))		BDBM523252
PNG
((1r,4r)-4-(4- chlorophenyl)- N-(5-hydroxy- pyridin...)
Show SMILES Oc1ccc(NC(=O)[C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)nc1 |r,wU:8.7,wD:11.14,(8,3.85,;6.67,3.08,;5.33,3.85,;4,3.08,;4,1.54,;2.67,.77,;1.33,1.54,;1.33,3.08,;,.77,;,-.77,;-1.33,-1.54,;-2.67,-.77,;-2.67,.77,;-1.33,1.54,;-4,-1.54,;-5.33,-.77,;-6.67,-1.54,;-6.67,-3.08,;-8,-3.85,;-5.33,-3.85,;-4,-3.08,;5.33,.77,;6.67,1.54,)|
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Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356918
PNG
(US10214492, Example 269 | US11292767, Example 269)
Show SMILES CCn1ncc2ccc(cc12)-c1cc(CO[C@](C)(CC)C(O)=O)nn1-c1ccccc1N1CCC1 |r|
Show InChI InChI=1S/C27H31N5O3/c1-4-27(3,26(33)34)35-18-21-16-25(19-11-12-20-17-28-31(5-2)24(20)15-19)32(29-21)23-10-7-6-9-22(23)30-13-8-14-30/h6-7,9-12,15-17H,4-5,8,13-14,18H2,1-3H3,(H,33,34)/t27-/m1/s1
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Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Sphingolipid delta(4)-desaturase DES1


(Homo sapiens (Human))		BDBM523251
PNG
(N-(5-hydroxy- pyridin-2-yl)-7- methyloctan- amide ...)
Show SMILES CC(C)CCCCCC(=O)Nc1ccc(O)cn1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Jurkat clone E6-1 cells were grown and then seeded at 106 cells/mL in a 96-well plate (400 μL in each well. The cells were administered 100 _...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FGH
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM345298
PNG
(2-[[1-[(2-Chlorophenyl)methyl]-5-[3- (cyclopentyl...)
Show SMILES CC(C)(OCc1cc(-c2cccc(OCC3CCCC3)c2)n(Cc2ccccc2Cl)n1)C(O)=O
Show InChI InChI=1S/C27H31ClN2O4/c1-27(2,26(31)32)34-18-22-15-25(30(29-22)16-21-10-5-6-13-24(21)28)20-11-7-12-23(14-20)33-17-19-8-3-4-9-19/h5-7,10-15,19H,3-4,8-9,16-18H2,1-2H3,(H,31,32)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10202350 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BPB
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM345298
PNG
(2-[[1-[(2-Chlorophenyl)methyl]-5-[3- (cyclopentyl...)
Show SMILES CC(C)(OCc1cc(-c2cccc(OCC3CCCC3)c2)n(Cc2ccccc2Cl)n1)C(O)=O
Show InChI InChI=1S/C27H31ClN2O4/c1-27(2,26(31)32)34-18-22-15-25(30(29-22)16-21-10-5-6-13-24(21)28)20-11-7-12-23(14-20)33-17-19-8-3-4-9-19/h5-7,10-15,19H,3-4,8-9,16-18H2,1-2H3,(H,31,32)
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5ZGC
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM345298
PNG
(2-[[1-[(2-Chlorophenyl)methyl]-5-[3- (cyclopentyl...)
Show SMILES CC(C)(OCc1cc(-c2cccc(OCC3CCCC3)c2)n(Cc2ccccc2Cl)n1)C(O)=O
Show InChI InChI=1S/C27H31ClN2O4/c1-27(2,26(31)32)34-18-22-15-25(30(29-22)16-21-10-5-6-13-24(21)28)20-11-7-12-23(14-20)33-17-19-8-3-4-9-19/h5-7,10-15,19H,3-4,8-9,16-18H2,1-2H3,(H,31,32)
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TBA

Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM345298
PNG
(2-[[1-[(2-Chlorophenyl)methyl]-5-[3- (cyclopentyl...)
Show SMILES CC(C)(OCc1cc(-c2cccc(OCC3CCCC3)c2)n(Cc2ccccc2Cl)n1)C(O)=O
Show InChI InChI=1S/C27H31ClN2O4/c1-27(2,26(31)32)34-18-22-15-25(30(29-22)16-21-10-5-6-13-24(21)28)20-11-7-12-23(14-20)33-17-19-8-3-4-9-19/h5-7,10-15,19H,3-4,8-9,16-18H2,1-2H3,(H,31,32)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356764
PNG
(US10214492, Example 128 | US11292767, Example 128)
Show SMILES CC(C)COc1ccc(s1)-c1cc(COC(C)(C)C(O)=O)nn1Cc1ccccc1Cl
Show InChI InChI=1S/C23H27ClN2O4S/c1-15(2)13-29-21-10-9-20(31-21)19-11-17(14-30-23(3,4)22(27)28)25-26(19)12-16-7-5-6-8-18(16)24/h5-11,15H,12-14H2,1-4H3,(H,27,28)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356764
PNG
(US10214492, Example 128 | US11292767, Example 128)
Show SMILES CC(C)COc1ccc(s1)-c1cc(COC(C)(C)C(O)=O)nn1Cc1ccccc1Cl
Show InChI InChI=1S/C23H27ClN2O4S/c1-15(2)13-29-21-10-9-20(31-21)19-11-17(14-30-23(3,4)22(27)28)25-26(19)12-16-7-5-6-8-18(16)24/h5-11,15H,12-14H2,1-4H3,(H,27,28)
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TBA

Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM546744
PNG
(2-Methyl-2-([5-(1-propyl-1H-indazol-6- yl)-1-[2-(p...)
Show SMILES CCCn1ncc2ccc(cc12)-c1cc(COC(C)(C)C(O)=O)nn1-c1ccccc1N1CCCC1
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TBA

Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2862KNG
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50470071
PNG
(CHEMBL150507)
Show SMILES CCc1nc(C)c2CCC(=O)N(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c2n1
Show InChI InChI=1S/C24H23N7O/c1-3-21-25-15(2)18-12-13-22(32)31(24(18)26-21)14-16-8-10-17(11-9-16)19-6-4-5-7-20(19)23-27-29-30-28-23/h4-11H,3,12-14H2,1-2H3,(H,27,28,29,30)
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [125 I] A II to rat liver membrane.

J Med Chem 37: 542-50 (1994)


Article DOI: 10.1021/jm00030a013
BindingDB Entry DOI: 10.7270/Q2R78HX6
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356899
PNG
(US10214492, Example 250)
Show SMILES CCCn1cnc2ccc(cc12)-c1cc(COC(C)(C)C(O)=O)nn1-c1ccccc1N1CCCC1
Show InChI InChI=1S/C28H33N5O3/c1-4-13-32-19-29-22-12-11-20(16-26(22)32)25-17-21(18-36-28(2,3)27(34)35)30-33(25)24-10-6-5-9-23(24)31-14-7-8-15-31/h5-6,9-12,16-17,19H,4,7-8,13-15,18H2,1-3H3,(H,34,35)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM356832
PNG
(US10214492, Example 183 | US11292767, Example 183)
Show SMILES CC(C)(OCc1cc(-c2cccc(OC3CC3)c2)n(n1)-c1ccc(F)cc1N1CCC1)C(O)=O
Show InChI InChI=1S/C26H28FN3O4/c1-26(2,25(31)32)33-16-19-15-23(17-5-3-6-21(13-17)34-20-8-9-20)30(28-19)22-10-7-18(27)14-24(22)29-11-4-12-29/h3,5-7,10,13-15,20H,4,8-9,11-12,16H2,1-2H3,(H,31,32)
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Vettore, LLC

US Patent


Assay Description
MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to ...

US Patent US10214492 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81GC0
More data for this
Ligand-Target Pair
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