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Compile Data Set for Download or QSAR

Found 251 hits with Last Name = 'margulis' and Initial = 'm'   
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
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50184935
PNG
(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazi...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccnc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C26H33ClFN5O/c1-31-12-14-32(15-13-31)10-3-11-33(25(34)30-20-5-6-23(28)22(27)16-20)24-7-8-26(17-21(24)26)19-4-2-9-29-18-19/h2,4-6,9,16,18,21,24H,3,7-8,10-15,17H2,1H3,(H,30,34)/t21-,24-,26-/m1/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50184923
PNG
(1-((1S,2R,5S)-5-(3-acetamidophenyl)bicyclo[3.1.0]h...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccc(NC(C)=O)c2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C29H37ClFN5O2/c1-20(37)32-22-6-3-5-21(17-22)29-10-9-27(24(29)19-29)36(12-4-11-35-15-13-34(2)14-16-35)28(38)33-23-7-8-26(31)25(30)18-23/h3,5-8,17-18,24,27H,4,9-16,19H2,1-2H3,(H,32,37)(H,33,38)/t24-,27-,29-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188320
PNG
(3-(3-chloro-4-fluorophenyl)-1-((1S,2R,5S)-5-(4-flu...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc(F)cc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C27H33ClF2N4O/c1-32-13-15-33(16-14-32)11-2-12-34(26(35)31-21-7-8-24(30)23(28)17-21)25-9-10-27(18-22(25)27)19-3-5-20(29)6-4-19/h3-8,17,22,25H,2,9-16,18H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50184924
PNG
(1-((1S,2R,5S)-5-(4-cyanophenyl)bicyclo[3.1.0]hexan...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc(cc2)C#N)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C29H33F4N5O/c1-36-13-15-37(16-14-36)11-2-12-38(27(39)35-22-7-8-25(30)23(17-22)29(31,32)33)26-9-10-28(18-24(26)28)21-5-3-20(19-34)4-6-21/h3-8,17,24,26H,2,9-16,18H2,1H3,(H,35,39)/t24-,26-,28-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188334
PNG
(3-(3-chloro-4-fluorophenyl)-1-((1S,2R,5S)-5-(3-met...)
Show SMILES COc1cccc(c1)[C@@]12C[C@@H]1[C@@H](CC2)N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C28H36ClFN4O2/c1-32-13-15-33(16-14-32)11-4-12-34(27(35)31-21-7-8-25(30)24(29)18-21)26-9-10-28(19-23(26)28)20-5-3-6-22(17-20)36-2/h3,5-8,17-18,23,26H,4,9-16,19H2,1-2H3,(H,31,35)/t23-,26-,28-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188316
PNG
(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazi...)
Show SMILES CCC(=O)Nc1cccc(c1)[C@@]12C[C@@H]1[C@@H](CC2)N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C30H39ClFN5O2/c1-3-28(38)33-22-7-4-6-21(18-22)30-11-10-27(24(30)20-30)37(13-5-12-36-16-14-35(2)15-17-36)29(39)34-23-8-9-26(32)25(31)19-23/h4,6-9,18-19,24,27H,3,5,10-17,20H2,1-2H3,(H,33,38)(H,34,39)/t24-,27-,30-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188318
PNG
(1-((1S,2R,5S)-5-(4-aminophenyl)bicyclo[3.1.0]hexan...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc(N)cc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C27H35ClFN5O/c1-32-13-15-33(16-14-32)11-2-12-34(26(35)31-21-7-8-24(29)23(28)17-21)25-9-10-27(18-22(25)27)19-3-5-20(30)6-4-19/h3-8,17,22,25H,2,9-16,18,30H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188329
PNG
(1-((1S,2R,5S)-5-(4-acetamidophenyl)bicyclo[3.1.0]h...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc(NC(C)=O)cc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C29H37ClFN5O2/c1-20(37)32-22-6-4-21(5-7-22)29-11-10-27(24(29)19-29)36(13-3-12-35-16-14-34(2)15-17-35)28(38)33-23-8-9-26(31)25(30)18-23/h4-9,18,24,27H,3,10-17,19H2,1-2H3,(H,32,37)(H,33,38)/t24-,27-,29-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188317
PNG
(CHEMBL212922 | methyl 4-((1R,4S,5R)-4-(3-(4-fluoro...)
Show SMILES COC(=O)c1ccc(cc1)[C@@]12C[C@@H]1[C@@H](CC2)N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H36F4N4O3/c1-36-14-16-37(17-15-36)12-3-13-38(28(40)35-22-8-9-25(31)23(18-22)30(32,33)34)26-10-11-29(19-24(26)29)21-6-4-20(5-7-21)27(39)41-2/h4-9,18,24,26H,3,10-17,19H2,1-2H3,(H,35,40)/t24-,26-,29-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188321
PNG
(3-(3-chloro-4-fluorophenyl)-1-((1S,2R,5S)-5-(3-(cy...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccc(NC(=O)C3CC3)c2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C31H39ClFN5O2/c1-36-14-16-37(17-15-36)12-3-13-38(30(40)35-24-8-9-27(33)26(32)19-24)28-10-11-31(20-25(28)31)22-4-2-5-23(18-22)34-29(39)21-6-7-21/h2,4-5,8-9,18-19,21,25,28H,3,6-7,10-17,20H2,1H3,(H,34,39)(H,35,40)/t25-,28-,31-/m1/s1
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6.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188315
PNG
(3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-met...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc(cc2)S(C)(=O)=O)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C29H36F4N4O3S/c1-35-14-16-36(17-15-35)12-3-13-37(27(38)34-21-6-9-25(30)23(18-21)29(31,32)33)26-10-11-28(19-24(26)28)20-4-7-22(8-5-20)41(2,39)40/h4-9,18,24,26H,3,10-17,19H2,1-2H3,(H,34,38)/t24-,26-,28-/m1/s1
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8.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188333
PNG
(3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-((1S,2R,5...)
Show SMILES COc1ccc(cn1)[C@@]12C[C@@H]1[C@@H](CC2)N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H35F4N5O2/c1-35-12-14-36(15-13-35)10-3-11-37(26(38)34-20-5-6-23(29)21(16-20)28(30,31)32)24-8-9-27(17-22(24)27)19-4-7-25(39-2)33-18-19/h4-7,16,18,22,24H,3,8-15,17H2,1-2H3,(H,34,38)/t22-,24-,27-/m1/s1
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8.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50184931
PNG
(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazi...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C27H34ClFN4O/c1-31-14-16-32(17-15-31)12-5-13-33(26(34)30-21-8-9-24(29)23(28)18-21)25-10-11-27(19-22(25)27)20-6-3-2-4-7-20/h2-4,6-9,18,22,25H,5,10-17,19H2,1H3,(H,30,34)/t22-,25-,27-/m1/s1
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8.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50184914
PNG
(1-((1S,2R,5S)-5-(3-aminophenyl)bicyclo[3.1.0]hexan...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccc(N)c2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C27H35ClFN5O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(29)23(28)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(30)16-19/h2,4-7,16-17,22,25H,3,8-15,18,30H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
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9.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188328
PNG
(3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-met...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccsc2)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H32F4N4OS/c1-32-10-12-33(13-11-32)8-2-9-34(23-5-7-25(16-21(23)25)18-6-14-36-17-18)24(35)31-19-3-4-22(27)20(15-19)26(28,29)30/h3-4,6,14-15,17,21,23H,2,5,7-13,16H2,1H3,(H,31,35)/t21-,23-,25-/m1/s1
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188323
PNG
(3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-met...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc3NC(=O)Cc3c2)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C30H35F4N5O2/c1-37-11-13-38(14-12-37)9-2-10-39(28(41)35-21-4-5-24(31)22(17-21)30(32,33)34)26-7-8-29(18-23(26)29)20-3-6-25-19(15-20)16-27(40)36-25/h3-6,15,17,23,26H,2,7-14,16,18H2,1H3,(H,35,41)(H,36,40)/t23-,26-,29-/m1/s1
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15n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188319
PNG
(3-(3-chloro-4-fluorophenyl)-1-((1S,2R,5S)-5-(3-iso...)
Show SMILES CC(C)C(=O)Nc1cccc(c1)[C@@]12C[C@@H]1[C@@H](CC2)N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C31H41ClFN5O2/c1-21(2)29(39)34-23-7-4-6-22(18-23)31-11-10-28(25(31)20-31)38(13-5-12-37-16-14-36(3)15-17-37)30(40)35-24-8-9-27(33)26(32)19-24/h4,6-9,18-19,21,25,28H,5,10-17,20H2,1-3H3,(H,34,39)(H,35,40)/t25-,28-,31-/m1/s1
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15.1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188332
PNG
(3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-((1S,2R,5...)
Show SMILES CNC(=O)c1ccc(cc1)[C@@]12C[C@@H]1[C@@H](CC2)N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H37F4N5O2/c1-35-27(40)20-4-6-21(7-5-20)29-11-10-26(24(29)19-29)39(13-3-12-38-16-14-37(2)15-17-38)28(41)36-22-8-9-25(31)23(18-22)30(32,33)34/h4-9,18,24,26H,3,10-17,19H2,1-2H3,(H,35,40)(H,36,41)/t24-,26-,29-/m1/s1
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17n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188326
PNG
(1-((1S,2R,5S)-5-(3-aminobenzo[d]isoxazol-6-yl)bicy...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc3c(N)noc3c2)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C29H34F4N6O2/c1-37-11-13-38(14-12-37)9-2-10-39(27(40)35-19-4-6-23(30)21(16-19)29(31,32)33)24-7-8-28(17-22(24)28)18-3-5-20-25(15-18)41-36-26(20)34/h3-6,15-16,22,24H,2,7-14,17H2,1H3,(H2,34,36)(H,35,40)/t22-,24-,28-/m1/s1
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21n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188330
PNG
(1-((1S,2R,5S)-5-(3-(azetidin-1-yl)phenyl)bicyclo[3...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccc(c2)N2CCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C30H39ClFN5O/c1-34-15-17-35(18-16-34)11-3-14-37(29(38)33-23-7-8-27(32)26(31)20-23)28-9-10-30(21-25(28)30)22-5-2-6-24(19-22)36-12-4-13-36/h2,5-8,19-20,25,28H,3-4,9-18,21H2,1H3,(H,33,38)/t25-,28-,30-/m1/s1
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25n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188327
PNG
(1-(3-chloro-4-fluorophenyl)-3-[(1S,2R,5S)-5-{3-[(e...)
Show SMILES CCNC(=O)Nc1cccc(c1)[C@@]12C[C@@H]1[C@@H](CC2)N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C30H40ClFN6O2/c1-3-33-28(39)34-22-7-4-6-21(18-22)30-11-10-27(24(30)20-30)38(13-5-12-37-16-14-36(2)15-17-37)29(40)35-23-8-9-26(32)25(31)19-23/h4,6-9,18-19,24,27H,3,5,10-17,20H2,1-2H3,(H,35,40)(H2,33,34,39)/t24-,27-,30-/m1/s1
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28n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188336
PNG
(3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-met...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc(=O)[nH]c2)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C27H33F4N5O2/c1-34-11-13-35(14-12-34)9-2-10-36(25(38)33-19-4-5-22(28)20(15-19)27(29,30)31)23-7-8-26(16-21(23)26)18-3-6-24(37)32-17-18/h3-6,15,17,21,23H,2,7-14,16H2,1H3,(H,32,37)(H,33,38)/t21-,23-,26-/m1/s1
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43n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188322
PNG
(1-((1S,2R,5S)-5-(3-aminobenzo[d]isoxazol-5-yl)bicy...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc3onc(N)c3c2)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C29H34F4N6O2/c1-37-11-13-38(14-12-37)9-2-10-39(27(40)35-19-4-5-23(30)21(16-19)29(31,32)33)24-7-8-28(17-22(24)28)18-3-6-25-20(15-18)26(34)36-41-25/h3-6,15-16,22,24H,2,7-14,17H2,1H3,(H2,34,36)(H,35,40)/t22-,24-,28-/m1/s1
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46n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188325
PNG
(3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-met...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2nccs2)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C25H31F4N5OS/c1-32-10-12-33(13-11-32)8-2-9-34(21-5-6-24(16-19(21)24)22-30-7-14-36-22)23(35)31-17-3-4-20(26)18(15-17)25(27,28)29/h3-4,7,14-15,19,21H,2,5-6,8-13,16H2,1H3,(H,31,35)/t19-,21-,24+/m1/s1
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56n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188331
PNG
(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazi...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccc(c2)N2CCCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C31H41ClFN5O/c1-35-16-18-36(19-17-35)12-5-15-38(30(39)34-24-8-9-28(33)27(32)21-24)29-10-11-31(22-26(29)31)23-6-4-7-25(20-23)37-13-2-3-14-37/h4,6-9,20-21,26,29H,2-3,5,10-19,22H2,1H3,(H,34,39)/t26-,29-,31-/m1/s1
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57n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188335
PNG
(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazi...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccc(NC(=O)C(C)(C)C)c2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C32H43ClFN5O2/c1-31(2,3)29(40)35-23-8-5-7-22(19-23)32-12-11-28(25(32)21-32)39(14-6-13-38-17-15-37(4)16-18-38)30(41)36-24-9-10-27(34)26(33)20-24/h5,7-10,19-20,25,28H,6,11-18,21H2,1-4H3,(H,35,40)(H,36,41)/t25-,28-,32-/m1/s1
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115n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50188324
PNG
(CHEMBL375132 | benzyl 4-((1S,4R,5S)-4-(3-(3-chloro...)
Show SMILES CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2ccc(NC(=O)OCc3ccccc3)cc2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C35H41ClFN5O3/c1-40-18-20-41(21-19-40)16-5-17-42(33(43)38-28-12-13-31(37)30(36)22-28)32-14-15-35(23-29(32)35)26-8-10-27(11-9-26)39-34(44)45-24-25-6-3-2-4-7-25/h2-4,6-13,22,29,32H,5,14-21,23-24H2,1H3,(H,38,43)(H,39,44)/t29-,32-,35-/m1/s1
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139n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1


Bioorg Med Chem Lett 16: 4262-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.069
BindingDB Entry DOI: 10.7270/Q2BC3Z5G
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249205
PNG
(CHEMBL4062753)
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n/an/a 4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249244
PNG
(CHEMBL4103004)
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n/an/a 5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249205
PNG
(CHEMBL4062753)
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n/an/a 8n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249227
PNG
(CHEMBL4095422)
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n/an/a 8n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391789
PNG
(CHEMBL2146757)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C21H24N4O2/c22-17-20-3-1-18(2-4-20)9-11-23-13-15-24(16-14-23)12-10-19-5-7-21(8-6-19)25(26)27/h1-8H,9-16H2
PDB
MMDB

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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50249299
PNG
(CHEMBL4093627)
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n/an/a 9.5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249241
PNG
(CHEMBL4092262)
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n/an/a 11n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116796
PNG
(CHEMBL3612814)
Show SMILES Cc1nc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249216
PNG
(CHEMBL4075906)
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n/an/a 12n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249244
PNG
(CHEMBL4103004)
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n/an/a 14n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249183
PNG
(CHEMBL4069245)
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n/an/a 17n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249228
PNG
(CHEMBL4075319)
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n/an/a 17n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249216
PNG
(CHEMBL4075906)
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n/an/a 18n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116795
PNG
(CHEMBL3612807)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(C[C@H](O)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C23H26N4O4/c1-15-17(3-4-18-19(15)14-31-23(18)30)21(28)12-26-6-8-27(9-7-26)13-22(29)20-5-2-16(10-24)11-25-20/h2-5,11,21-22,28-29H,6-9,12-14H2,1H3/t21-,22-/s2
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249218
PNG
(CHEMBL4086822)
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n/an/a 20n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249228
PNG
(CHEMBL4075319)
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n/an/a 23n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116798
PNG
(CHEMBL3612926)
Show SMILES CCOc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-3-33-24-10-21(27-12-17(24)11-26)23(31)14-29-8-6-28(7-9-29)13-22(30)18-4-5-19-20(16(18)2)15-34-25(19)32/h4-5,10,12,22-23,30-31H,3,6-9,13-15H2,1-2H3/t22-,23?/s2
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249202
PNG
(CHEMBL4059846)
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n/an/a 27n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
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