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Compile Data Set for Download or QSAR

Found 120 hits with Last Name = 'banerjee' and Initial = 'sk'   
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
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449244
PNG
(CHEMBL3125150)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C21H25ClO5/c1-3-26-16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)22)21-20(25)19(24)18(23)12(2)27-21/h4-9,11-12,18-21,23-25H,3,10H2,1-2H3/t12-,18-,19+,20-,21+/m1/s1
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n/an/a 0.670n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM20880
PNG
((2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)me...)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM203459
PNG
(US9242982, 1k)
Show SMILES Cn1c2[nH]c(=O)c(Cc3ccc(Br)cc3)cc2c(=O)n(C)c1=O
Show InChI InChI=1S/C16H14BrN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-3-5-11(17)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)
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n/an/a 4.80n/an/an/an/an/a22



COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9242982 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FF6
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM203457
PNG
(US9242982, 1i)
Show SMILES Cn1c2[nH]c(=O)c(Cc3ccccc3Br)cc2c(=O)n(C)c1=O
Show InChI InChI=1S/C16H14BrN3O3/c1-19-13-11(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-5-3-4-6-12(9)17/h3-6,8H,7H2,1-2H3,(H,18,21)
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n/an/a 6.60n/an/an/an/an/a22



COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9242982 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FF6
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM205353
PNG
(US9249139, 1j)
Show SMILES CCOC(=O)c1cc(Cc2cccc(Br)c2)c(=O)n2CCCc12
Show InChI InChI=1S/C18H18BrNO3/c1-2-23-18(22)15-11-13(9-12-5-3-6-14(19)10-12)17(21)20-8-4-7-16(15)20/h3,5-6,10-11H,2,4,7-9H2,1H3
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n/an/a 11.3n/an/an/an/an/a22



Council of Scientific & Industrial Research

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9249139 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B1M
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM203455
PNG
(US9242982, 1g)
Show SMILES Cn1c2[nH]c(=O)c(Cc3ccc(Cl)cc3)cc2c(=O)n(C)c1=O
Show InChI InChI=1S/C16H14ClN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-3-5-11(17)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)
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n/an/a 12.5n/an/an/an/an/a22



COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9242982 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FF6
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM205346
PNG
(US9249139, 1c)
Show SMILES CCOC(=O)c1cc(Cc2cccc(F)c2)c(=O)n2CCCc12
Show InChI InChI=1S/C18H18FNO3/c1-2-23-18(22)15-11-13(9-12-5-3-6-14(19)10-12)17(21)20-8-4-7-16(15)20/h3,5-6,10-11H,2,4,7-9H2,1H3
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n/an/a 13.5n/an/an/an/an/a22



Council of Scientific & Industrial Research

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9249139 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B1M
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM203451
PNG
(US9242982, 1c)
Show SMILES Cn1c2[nH]c(=O)c(Cc3cccc(F)c3)cc2c(=O)n(C)c1=O
Show InChI InChI=1S/C16H14FN3O3/c1-19-13-12(15(22)20(2)16(19)23)8-10(14(21)18-13)6-9-4-3-5-11(17)7-9/h3-5,7-8H,6H2,1-2H3,(H,18,21)
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n/an/a 32.3n/an/an/an/an/a22



COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9242982 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FF6
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM203450
PNG
(US9242982, 1b)
Show SMILES Cn1c2[nH]c(=O)c(Cc3ccccc3F)cc2c(=O)n(C)c1=O
Show InChI InChI=1S/C16H14FN3O3/c1-19-13-11(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-5-3-4-6-12(9)17/h3-6,8H,7H2,1-2H3,(H,18,21)
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n/an/a 48.8n/an/an/an/an/a22



COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9242982 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FF6
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM20875
PNG
(1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihyd...)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/a 59n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM20875
PNG
(1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihyd...)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM205354
PNG
(US9249139, 1k)
Show SMILES CCOC(=O)c1cc(Cc2ccc(Br)cc2)c(=O)n2CCCc12
Show InChI InChI=1S/C18H18BrNO3/c1-2-23-18(22)15-11-13(10-12-5-7-14(19)8-6-12)17(21)20-9-3-4-16(15)20/h5-8,11H,2-4,9-10H2,1H3
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n/an/a 67.3n/an/an/an/an/a22



Council of Scientific & Industrial Research

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9249139 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B1M
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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n/an/a 100n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rat kidney NADPH-dependent aldose reductase assessed as DL-glyceraldehyde conversion to glycerol preincubated for 20 mins followed by N...

Eur J Med Chem 71: 53-66 (2014)


Article DOI: 10.1016/j.ejmech.2013.10.043
BindingDB Entry DOI: 10.7270/Q2H996P7
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50021153
PNG
(1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbo...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O
Show InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method

Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50093599
PNG
(CHEMBL3585803)
Show SMILES CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(O)=O)n1C |r|
Show InChI InChI=1S/C18H22ClN3O3/c1-3-4-10-14-21-16(19)15(22(14)2)17(23)20-13(18(24)25)11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,20,23)(H,24,25)/t13-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method

Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM205350
PNG
(US9249139, 1g)
Show SMILES CCOC(=O)c1cc(Cc2ccc(Cl)cc2)c(=O)n2CCCc12
Show InChI InChI=1S/C18H18ClNO3/c1-2-23-18(22)15-11-13(10-12-5-7-14(19)8-6-12)17(21)20-9-3-4-16(15)20/h5-8,11H,2-4,9-10H2,1H3
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n/an/a 108n/an/an/an/an/a22



Council of Scientific & Industrial Research

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9249139 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B1M
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50368166
PNG
(Accupril | QUINAPRIL)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method

Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50017129
PNG
((S)-1-((S)-2-((R)-1-ethoxy-1-oxo-4-phenylbutan-2-y...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
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n/an/a 123n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method

Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449247
PNG
(CHEMBL3125147)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C15H18N4O7/c1-3-26-15(23)11-12(14(22)13(21)8(2)20)18(17-16-11)9-4-6-10(7-5-9)19(24)25/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 126n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A/3B


(Homo sapiens (Human))		BDBM205348
PNG
(US9249139, 1e)
Show SMILES CCOC(=O)c1cc(Cc2ccccc2Cl)c(=O)n2CCCc12
Show InChI InChI=1S/C18H18ClNO3/c1-2-23-18(22)14-11-13(10-12-6-3-4-7-15(12)19)17(21)20-9-5-8-16(14)20/h3-4,6-7,11H,2,5,8-10H2,1H3
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n/an/a 129n/an/an/an/an/a22



Council of Scientific & Industrial Research

US Patent


Assay Description
PDE3 inhibition assay was performed a BIOMOL GREEN Quantizyme Assay System (catalogue No. BML-AK800-0001). The Platelets isolated from human blood ...

US Patent US9249139 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B1M
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449242
PNG
(CHEMBL3125151)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccccc1 |r|
Show InChI InChI=1S/C15H19N3O5/c1-3-23-15(22)11-12(14(21)13(20)9(2)19)18(17-16-11)10-7-5-4-6-8-10/h4-9,13-14,19-21H,3H2,1-2H3/t9-,13-,14-/m0/s1
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n/an/a 135n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449239
PNG
(CHEMBL3125155)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccccc1Br |r|
Show InChI InChI=1S/C15H18BrN3O5/c1-3-24-15(23)11-12(14(22)13(21)8(2)20)19(18-17-11)10-7-5-4-6-9(10)16/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 147n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449240
PNG
(CHEMBL3125154)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1cc(OC)ccc1OC |r|
Show InChI InChI=1S/C17H23N3O7/c1-5-27-17(24)13-14(16(23)15(22)9(2)21)20(19-18-13)11-8-10(25-3)6-7-12(11)26-4/h6-9,15-16,21-23H,5H2,1-4H3/t9-,15-,16-/m0/s1
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n/an/a 149n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449252
PNG
(CHEMBL3125142)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C16H18F3N3O6/c1-3-27-15(26)11-12(14(25)13(24)8(2)23)22(21-20-11)9-4-6-10(7-5-9)28-16(17,18)19/h4-8,13-14,23-25H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449251
PNG
(CHEMBL3125143)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C15H18FN3O5/c1-3-24-15(23)11-12(14(22)13(21)8(2)20)19(18-17-11)10-6-4-9(16)5-7-10/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 152n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449243
PNG
(CHEMBL3125152)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc(C)cc1 |r|
Show InChI InChI=1S/C16H21N3O5/c1-4-24-16(23)12-13(15(22)14(21)10(3)20)19(18-17-12)11-7-5-9(2)6-8-11/h5-8,10,14-15,20-22H,4H2,1-3H3/t10-,14-,15-/m0/s1
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n/an/a 163n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449248
PNG
(CHEMBL3125146)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1cccc(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C15H18N4O7/c1-3-26-15(23)11-12(14(22)13(21)8(2)20)18(17-16-11)9-5-4-6-10(7-9)19(24)25/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 175n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449253
PNG
(CHEMBL3125141)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C16H18F3N3O5/c1-3-27-15(26)11-12(14(25)13(24)8(2)23)22(21-20-11)10-7-5-4-6-9(10)16(17,18)19/h4-8,13-14,23-25H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 186n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449250
PNG
(CHEMBL3125144)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C15H17Cl2N3O5/c1-3-25-15(24)11-12(14(23)13(22)7(2)21)20(19-18-11)10-5-4-8(16)6-9(10)17/h4-7,13-14,21-23H,3H2,1-2H3/t7-,13-,14-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50021153
PNG
(1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbo...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O
Show InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
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n/an/a 212n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins

Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449241
PNG
(CHEMBL3125153)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C21H23N3O5/c1-3-29-21(28)17-18(20(27)19(26)13(2)25)24(23-22-17)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,19-20,25-27H,3H2,1-2H3/t13-,19-,20-/m0/s1
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n/an/a 214n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)		BDBM50444638
PNG
(CHEMBL3098361)
Show SMILES OC(=O)c1ccc(cc1)N1C(=S)S\C(=C/C(=C/c2ccccc2)/C#N)C1=O
Show InChI InChI=1S/C20H12N2O3S2/c21-12-14(10-13-4-2-1-3-5-13)11-17-18(23)22(20(26)27-17)16-8-6-15(7-9-16)19(24)25/h1-11H,(H,24,25)/b14-10-,17-11-
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n/an/a 220n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rat kidney NADPH-dependent aldose reductase assessed as DL-glyceraldehyde conversion to glycerol preincubated for 20 mins followed by N...

Eur J Med Chem 71: 53-66 (2014)


Article DOI: 10.1016/j.ejmech.2013.10.043
BindingDB Entry DOI: 10.7270/Q2H996P7
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM50449247
PNG
(CHEMBL3125147)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C15H18N4O7/c1-3-26-15(23)11-12(14(22)13(21)8(2)20)18(17-16-11)9-4-6-10(7-5-9)19(24)25/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449245
PNG
(CHEMBL3125149)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1cc2oc3ccccc3c2cc1OC |r|
Show InChI InChI=1S/C22H23N3O7/c1-4-31-22(29)18-19(21(28)20(27)11(2)26)25(24-23-18)14-10-16-13(9-17(14)30-3)12-7-5-6-8-15(12)32-16/h5-11,20-21,26-28H,4H2,1-3H3/t11-,20-,21-/m0/s1
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n/an/a 227n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50084681
PNG
(1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propi...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
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n/an/a 253n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method

Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50084681
PNG
(1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propi...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
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n/an/a 253n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins

Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM50449249
PNG
(CHEMBL3125145)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccccc1[N+]([O-])=O |r|
Show InChI InChI=1S/C15H18N4O7/c1-3-26-15(23)11-12(14(22)13(21)8(2)20)18(17-16-11)9-6-4-5-7-10(9)19(24)25/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 257n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50367879
PNG
(LISINOPRIL)
Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
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n/an/a 262n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins

Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50438379
PNG
(CHEMBL2413588)
Show SMILES O[C@@H]1C[C@@H]2N(C1)C(=O)c1ccccc1N(Cc1cc(Br)cs1)C2=O |r|
Show InChI InChI=1S/C17H15BrN2O3S/c18-10-5-12(24-9-10)8-20-14-4-2-1-3-13(14)16(22)19-7-11(21)6-15(19)17(20)23/h1-5,9,11,15,21H,6-8H2/t11-,15+/m1/s1
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n/an/a 272n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins

Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50367879
PNG
(LISINOPRIL)
Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
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n/an/a 281n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE using hippuryl-histidyl-leucine as substrate assessed as release of hippuric acid incubated for 10 mins prior to substr...

Bioorg Med Chem 22: 5824-30 (2014)


Article DOI: 10.1016/j.bmc.2014.09.027
BindingDB Entry DOI: 10.7270/Q2G73HQ4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449254
PNG
(CHEMBL3125156)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C15H18BrN3O5/c1-3-24-15(23)11-12(14(22)13(21)8(2)20)19(18-17-11)10-6-4-9(16)5-7-10/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 311n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM50449239
PNG
(CHEMBL3125155)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccccc1Br |r|
Show InChI InChI=1S/C15H18BrN3O5/c1-3-24-15(23)11-12(14(22)13(21)8(2)20)19(18-17-11)10-7-5-4-6-9(10)16/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 315n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM50449242
PNG
(CHEMBL3125151)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccccc1 |r|
Show InChI InChI=1S/C15H19N3O5/c1-3-23-15(22)11-12(14(21)13(20)9(2)19)18(17-16-11)10-7-5-4-6-8-10/h4-9,13-14,19-21H,3H2,1-2H3/t9-,13-,14-/m0/s1
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n/an/a 315n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50367879
PNG
(LISINOPRIL)
Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
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n/an/a 318n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method

Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM50449249
PNG
(CHEMBL3125145)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccccc1[N+]([O-])=O |r|
Show InChI InChI=1S/C15H18N4O7/c1-3-26-15(23)11-12(14(22)13(21)8(2)20)18(17-16-11)9-6-4-5-7-10(9)19(24)25/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 367n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT2 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50438380
PNG
(CHEMBL2413608)
Show SMILES COc1cc(CN2c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C2=O)cc(OC)c1OC |r|
Show InChI InChI=1S/C22H24N2O6/c1-28-18-8-13(9-19(29-2)20(18)30-3)11-23-16-7-5-4-6-15(16)21(26)24-12-14(25)10-17(24)22(23)27/h4-9,14,17,25H,10-12H2,1-3H3/t14-,17+/m1/s1
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n/an/a 376n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins

Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM50449248
PNG
(CHEMBL3125146)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1cccc(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C15H18N4O7/c1-3-26-15(23)11-12(14(22)13(21)8(2)20)18(17-16-11)9-5-4-6-10(7-9)19(24)25/h4-8,13-14,20-22H,3H2,1-2H3/t8-,13-,14-/m0/s1
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n/an/a 392n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50497563
PNG
(CHEMBL3344094)
Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(OC)c1OCc1cn(CC(=O)Nc2nnc(s2)C(F)(F)F)nn1)C(=O)OCC |c:5,10|
Show InChI InChI=1S/C28H30F3N7O7S/c1-6-43-24(40)20-14(3)32-15(4)21(25(41)44-7-2)22(20)17-9-8-10-18(42-5)23(17)45-13-16-11-38(37-34-16)12-19(39)33-27-36-35-26(46-27)28(29,30)31/h8-11,22,32H,6-7,12-13H2,1-5H3,(H,33,36,39)
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n/an/a 409n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE using hippuryl-histidyl-leucine as substrate assessed as release of hippuric acid incubated for 10 mins prior to substr...

Bioorg Med Chem 22: 5824-30 (2014)


Article DOI: 10.1016/j.bmc.2014.09.027
BindingDB Entry DOI: 10.7270/Q2G73HQ4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50438382
PNG
(CHEMBL2413596)
Show SMILES O[C@@H]1C[C@@H]2N(C1)C(=O)c1ccccc1N(Cc1cccc(Br)c1)C2=O |r|
Show InChI InChI=1S/C19H17BrN2O3/c20-13-5-3-4-12(8-13)10-21-16-7-2-1-6-15(16)18(24)22-11-14(23)9-17(22)19(21)25/h1-8,14,17,23H,9-11H2/t14-,17+/m1/s1
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n/an/a 418n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins

Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))		BDBM50449246
PNG
(CHEMBL3125148)
Show SMILES CCOC(=O)c1nnn(c1[C@H](O)[C@@H](O)[C@H](C)O)-c1ccc2c(c1)oc1ccccc21 |r|
Show InChI InChI=1S/C21H21N3O6/c1-3-29-21(28)17-18(20(27)19(26)11(2)25)24(23-22-17)12-8-9-14-13-6-4-5-7-15(13)30-16(14)10-12/h4-11,19-20,25-27H,3H2,1-2H3/t11-,19-,20-/m0/s1
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n/an/a 434n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of SGLT1 (unknown origin) expressed in HEK293 cells using 2-NBDG as substrate incubated for 30 mins prior to substrate addition measured a...

Bioorg Med Chem Lett 24: 1528-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.077
BindingDB Entry DOI: 10.7270/Q2PG1T6N
More data for this
Ligand-Target Pair
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