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Compile Data Set for Download or QSAR

Found 382 hits with Last Name = 'antel' and Initial = 's'   
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
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469544
PNG
(CHEMBL4281963)
Show SMILES COc1ccc(C[C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1 |r|
Show InChI InChI=1S/C54H76N16O12/c1-82-35-20-15-33(16-21-35)29-39(64-45(74)24-17-31-13-18-34(71)19-14-31)48(77)68-40(28-32-8-3-2-4-9-32)49(78)66-37(22-23-43(55)72)47(76)69-41(30-44(56)73)50(79)67-38(11-6-26-63-54(60)61)52(81)70-27-7-12-42(70)51(80)65-36(46(57)75)10-5-25-62-53(58)59/h2-4,8-9,13-16,18-21,36-42,71H,5-7,10-12,17,22-30H2,1H3,(H2,55,72)(H2,56,73)(H2,57,75)(H,64,74)(H,65,80)(H,66,78)(H,67,79)(H,68,77)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39+,40-,41-,42-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469541
PNG
(CHEMBL4289837)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r|
Show InChI InChI=1S/C53H74N16O12Se/c1-81-34-18-13-32(14-19-34)26-38(63-44(73)22-15-30-11-16-33(70)17-12-30)47(76)67-39(25-31-7-3-2-4-8-31)48(77)65-36(20-21-42(54)71)46(75)68-40(27-43(55)72)49(78)66-37(10-6-24-62-53(59)60)51(80)69-29-82-28-41(69)50(79)64-35(45(56)74)9-5-23-61-52(57)58/h2-4,7-8,11-14,16-19,35-41,70H,5-6,9-10,15,20-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546842
PNG
(CHEMBL4761419)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CC#N)cc1 |r|
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0.450n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546842
PNG
(CHEMBL4761419)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CC#N)cc1 |r|
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0.450n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546817
PNG
(CHEMBL4760409)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(OC)cc2)\C#N)cc1 |r|
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0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546817
PNG
(CHEMBL4760409)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(OC)cc2)\C#N)cc1 |r|
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0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50114031
PNG
((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
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0.530n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546819
PNG
(CHEMBL4793824)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(F)cc2)\C#N)cc1 |r|
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0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546819
PNG
(CHEMBL4793824)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(F)cc2)\C#N)cc1 |r|
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0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469540
PNG
(CHEMBL4294901)
Show SMILES [#7]-[#6@H]-1-[#6][Se;v2][Se;v2][#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H65N15O12Se2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31-,32-,33-,34-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469544
PNG
(CHEMBL4281963)
Show SMILES COc1ccc(C[C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1 |r|
Show InChI InChI=1S/C54H76N16O12/c1-82-35-20-15-33(16-21-35)29-39(64-45(74)24-17-31-13-18-34(71)19-14-31)48(77)68-40(28-32-8-3-2-4-9-32)49(78)66-37(22-23-43(55)72)47(76)69-41(30-44(56)73)50(79)67-38(11-6-26-63-54(60)61)52(81)70-27-7-12-42(70)51(80)65-36(46(57)75)10-5-25-62-53(58)59/h2-4,8-9,13-16,18-21,36-42,71H,5-7,10-12,17,22-30H2,1H3,(H2,55,72)(H2,56,73)(H2,57,75)(H,64,74)(H,65,80)(H,66,78)(H,67,79)(H,68,77)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39+,40-,41-,42-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469542
PNG
(CHEMBL4278500)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6][Se;v2]c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r|
Show InChI InChI=1S/C53H74N16O12Se/c1-81-33-17-13-31(14-18-33)27-38(63-44(73)29-82-34-19-15-32(70)16-20-34)47(76)67-39(26-30-8-3-2-4-9-30)48(77)65-36(21-22-42(54)71)46(75)68-40(28-43(55)72)49(78)66-37(11-6-24-62-53(59)60)51(80)69-25-7-12-41(69)50(79)64-35(45(56)74)10-5-23-61-52(57)58/h2-4,8-9,13-20,35-41,70H,5-7,10-12,21-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50114031
PNG
((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469541
PNG
(CHEMBL4289837)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r|
Show InChI InChI=1S/C53H74N16O12Se/c1-81-34-18-13-32(14-19-34)26-38(63-44(73)22-15-30-11-16-33(70)17-12-30)47(76)67-39(25-31-7-3-2-4-8-31)48(77)65-36(20-21-42(54)71)46(75)68-40(27-43(55)72)49(78)66-37(10-6-24-62-53(59)60)51(80)69-29-82-28-41(69)50(79)64-35(45(56)74)9-5-23-61-52(57)58/h2-4,7-8,11-14,16-19,35-41,70H,5-6,9-10,15,20-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546815
PNG
(CHEMBL4744051)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(C)cc2)\C#N)cc1 |r|
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546815
PNG
(CHEMBL4744051)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(C)cc2)\C#N)cc1 |r|
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50517283
PNG
(CHEMBL425281)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-118(209)238-78-106(191-135(225)103(75-197)171-115(204)73-154)137(227)187-101(71-84-32-14-13-15-33-84)133(223)186-100(70-81(4)5)132(222)190-105(77-199)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-104(76-198)136(226)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,197-199H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,226)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,227)(H,188,218)(H,189,219)(H,190,222)(H,191,225)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay


J Med Chem 62: 965-973 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01644
BindingDB Entry DOI: 10.7270/Q2348PR3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50517281
PNG
(CHEMBL4517399)
Show SMILES CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@@H](C)O)[C@@H](C)O |r|
Show InChI InChI=1S/C190H314N64O58S4/c1-19-21-41-102(192)148(276)252-145(98(18)262)182(310)254-68-37-51-131(254)174(302)237-118(72-99-38-23-22-24-39-99)161(289)234-119(73-100-76-215-103-42-26-25-40-101(100)103)162(290)221-104(44-29-60-208-184(194)195)149(277)216-78-135(265)247-140(91(9)10)178(306)242-125(82-258)167(295)232-115(69-88(3)4)158(286)229-113(50-35-66-214-190(206)207)181(309)253-67-36-52-132(253)175(303)249-142(93(13)20-2)176(304)217-77-134(264)218-94(14)146(274)238-122(79-255)168(296)246-128-85-314-313-84-127-170(298)225-107(46-31-62-210-186(198)199)152(280)222-105(43-27-28-59-191)150(278)223-106(45-30-61-209-185(196)197)151(279)224-109(48-33-64-212-188(202)203)155(283)243-129(172(300)241-124(81-257)166(294)233-116(70-89(5)6)159(287)240-126(83-259)169(297)248-141(92(11)12)177(305)219-95(15)147(275)220-111(53-56-133(193)263)156(284)230-114(183(311)312)55-58-137(268)269)86-315-316-87-130(173(301)250-144(97(17)261)180(308)251-143(96(16)260)179(307)228-110(49-34-65-213-189(204)205)154(282)231-117(71-90(7)8)160(288)245-127)244-157(285)112(54-57-136(266)267)227-165(293)123(80-256)239-164(292)121(75-139(272)273)236-163(291)120(74-138(270)271)235-153(281)108(226-171(128)299)47-32-63-211-187(200)201/h22-26,38-40,42,76,88-98,102,104-132,140-145,215,255-262H,19-21,27-37,41,43-75,77-87,191-192H2,1-18H3,(H2,193,263)(H,216,277)(H,217,304)(H,218,264)(H,219,305)(H,220,275)(H,221,290)(H,222,280)(H,223,278)(H,224,279)(H,225,298)(H,226,299)(H,227,293)(H,228,307)(H,229,286)(H,230,284)(H,231,282)(H,232,295)(H,233,294)(H,234,289)(H,235,281)(H,236,291)(H,237,302)(H,238,274)(H,239,292)(H,240,287)(H,241,300)(H,242,306)(H,243,283)(H,244,285)(H,245,288)(H,246,296)(H,247,265)(H,248,297)(H,249,303)(H,250,301)(H,251,308)(H,252,276)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,194,195,208)(H4,196,197,209)(H4,198,199,210)(H4,200,201,211)(H4,202,203,212)(H4,204,205,213)(H4,206,207,214)/t93-,94+,95-,96+,97+,98+,102-,104-,105-,106-,107-,108+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122+,123-,124-,125-,126-,127-,128+,129-,130-,131-,132-,140-,141-,142-,143-,144-,145-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay


J Med Chem 62: 965-973 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01644
BindingDB Entry DOI: 10.7270/Q2348PR3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546828
PNG
(CHEMBL4753046)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(OC)cc2)\C#N)cc1 |r|
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TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546828
PNG
(CHEMBL4753046)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(OC)cc2)\C#N)cc1 |r|
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TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469540
PNG
(CHEMBL4294901)
Show SMILES [#7]-[#6@H]-1-[#6][Se;v2][Se;v2][#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H65N15O12Se2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31-,32-,33-,34-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50197248
PNG
(CHEMBL246244 | N-(2-methyl-2-phenylpropyl)-5,6,7,8...)
Show SMILES CC(C)(CNC(=O)c1cnc2CCCCc2n1)c1ccccc1
Show InChI InChI=1S/C19H23N3O/c1-19(2,14-8-4-3-5-9-14)13-21-18(23)17-12-20-15-10-6-7-11-16(15)22-17/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,21,23)
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2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalisation by FLIPR assay


Bioorg Med Chem Lett 17: 486-90 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.015
BindingDB Entry DOI: 10.7270/Q2VX0G5Q
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50197275
PNG
(CHEMBL246023 | N-(2-(4-fluorophenyl)-2-methylpropy...)
Show SMILES CC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccc(F)cc1
Show InChI InChI=1S/C19H18FN3O/c1-19(2,13-7-9-14(20)10-8-13)12-22-18(24)17-11-21-15-5-3-4-6-16(15)23-17/h3-11H,12H2,1-2H3,(H,22,24)
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2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalisation by FLIPR assay


Bioorg Med Chem Lett 17: 486-90 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.015
BindingDB Entry DOI: 10.7270/Q2VX0G5Q
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546818
PNG
(CHEMBL4745116)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(cc2)N(C)C)\C#N)cc1 |r|
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2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546818
PNG
(CHEMBL4745116)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(cc2)N(C)C)\C#N)cc1 |r|
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2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
BindingDB Entry DOI: 10.7270/Q2697560
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50517280
PNG
(CHEMBL4463042)
Show SMILES CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C68H106N20O14/c1-7-8-21-43(69)57(93)86-55(39(6)90)66(102)88-30-17-26-52(88)63(99)83-48(32-40-18-10-9-11-19-40)60(96)82-49(33-41-34-77-44-22-13-12-20-42(41)44)61(97)79-45(23-14-27-75-67(71)72)58(94)78-35-53(91)85-54(38(4)5)64(100)84-50(36-89)62(98)81-47(31-37(2)3)59(95)80-46(24-15-28-76-68(73)74)65(101)87-29-16-25-51(87)56(70)92/h9-13,18-20,22,34,37-39,43,45-52,54-55,77,89-90H,7-8,14-17,21,23-33,35-36,69H2,1-6H3,(H2,70,92)(H,78,94)(H,79,97)(H,80,95)(H,81,98)(H,82,96)(H,83,99)(H,84,100)(H,85,91)(H,86,93)(H4,71,72,75)(H4,73,74,76)/t39-,43+,45+,46+,47+,48+,49+,50+,51+,52+,54+,55+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay


J Med Chem 62: 965-973 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01644
BindingDB Entry DOI: 10.7270/Q2348PR3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546824
PNG
(CHEMBL4753794)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)C(=C\c2ccc(OC)cc2)\C#N)cc1 |r|
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TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50197254
PNG
(CHEMBL246250 | N-((1r,4r)-4-methylcyclohexyl)-5-(p...)
Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1cnc(cn1)N1CCCCC1 |wU:4.7,wD:1.0,(7.01,-30.31,;5.68,-31.07,;4.34,-30.31,;3.01,-31.08,;3.02,-32.61,;4.35,-33.38,;5.68,-32.61,;1.69,-33.39,;.35,-32.62,;.35,-31.08,;-.98,-33.4,;-.97,-34.95,;-2.31,-35.72,;-3.64,-34.95,;-3.64,-33.4,;-2.31,-32.63,;-4.97,-35.72,;-6.31,-34.95,;-7.64,-35.71,;-7.65,-37.25,;-6.31,-38.02,;-4.97,-37.26,)|
Show InChI InChI=1S/C17H26N4O/c1-13-5-7-14(8-6-13)20-17(22)15-11-19-16(12-18-15)21-9-3-2-4-10-21/h11-14H,2-10H2,1H3,(H,20,22)/t13-,14-
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3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalisation by FLIPR assay


Bioorg Med Chem Lett 17: 486-90 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.015
BindingDB Entry DOI: 10.7270/Q2VX0G5Q
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546816
PNG
(CHEMBL4777792)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(O)cc2)\C#N)cc1 |r|
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3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546824
PNG
(CHEMBL4753794)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)C(=C\c2ccc(OC)cc2)\C#N)cc1 |r|
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3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50278288
PNG
(2-(2-(4-(2,3-dihydro-1H-inden-2-ylamino)pyrido[3,4...)
Show SMILES OCCOCCNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
Show InChI InChI=1S/C20H23N5O2/c26-6-8-27-7-5-21-19-11-17-18(12-22-19)23-13-24-20(17)25-16-9-14-3-1-2-4-15(14)10-16/h1-4,11-13,16,26H,5-10H2,(H,21,22)(H,23,24,25)
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3n/an/an/an/an/an/an/an/a



Medical Research Council Technology

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated...


Bioorg Med Chem Lett 19: 2190-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.106
BindingDB Entry DOI: 10.7270/Q2057FSP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50197249
PNG
(CHEMBL245819 | N-(2-methyl-2-phenylpropyl)quinoxal...)
Show SMILES CC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccccc1
Show InChI InChI=1S/C19H19N3O/c1-19(2,14-8-4-3-5-9-14)13-21-18(23)17-12-20-15-10-6-7-11-16(15)22-17/h3-12H,13H2,1-2H3,(H,21,23)
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3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalisation by FLIPR assay


Bioorg Med Chem Lett 17: 486-90 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.015
BindingDB Entry DOI: 10.7270/Q2VX0G5Q
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546816
PNG
(CHEMBL4777792)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(=C\c2ccc(O)cc2)\C#N)cc1 |r|
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3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50517278
PNG
(CHEMBL4475293)
Show SMILES CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C76H120N22O16/c1-9-11-24-48(77)63(103)96-62(44(8)100)74(114)98-33-20-28-56(98)69(109)92-53(35-45-21-13-12-14-22-45)66(106)91-54(36-46-37-85-49-25-16-15-23-47(46)49)67(107)88-50(26-17-30-83-75(79)80)64(104)87-39-59(102)94-60(42(5)6)72(112)93-55(40-99)68(108)90-52(34-41(3)4)65(105)89-51(27-18-31-84-76(81)82)73(113)97-32-19-29-57(97)70(110)95-61(43(7)10-2)71(111)86-38-58(78)101/h12-16,21-23,25,37,41-44,48,50-57,60-62,85,99-100H,9-11,17-20,24,26-36,38-40,77H2,1-8H3,(H2,78,101)(H,86,111)(H,87,104)(H,88,107)(H,89,105)(H,90,108)(H,91,106)(H,92,109)(H,93,112)(H,94,102)(H,95,110)(H,96,103)(H4,79,80,83)(H4,81,82,84)/t43-,44+,48-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay


J Med Chem 62: 965-973 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01644
BindingDB Entry DOI: 10.7270/Q2348PR3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546831
PNG
(CHEMBL4781141)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C)(C)C#N)cc1 |r|
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3.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50517279
PNG
(CHEMBL4456830)
Show SMILES CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O |r|
Show InChI InChI=1S/C57H87N15O12/c1-7-8-19-37(58)49(77)71-47(33(6)74)56(84)72-24-15-22-44(72)54(82)68-41(26-34-16-10-9-11-17-34)51(79)67-42(27-35-28-63-38-20-13-12-18-36(35)38)52(80)65-39(21-14-23-62-57(60)61)50(78)64-29-45(75)70-46(32(4)5)55(83)69-43(30-73)53(81)66-40(48(59)76)25-31(2)3/h9-13,16-18,20,28,31-33,37,39-44,46-47,63,73-74H,7-8,14-15,19,21-27,29-30,58H2,1-6H3,(H2,59,76)(H,64,78)(H,65,80)(H,66,81)(H,67,79)(H,68,82)(H,69,83)(H,70,75)(H,71,77)(H4,60,61,62)/t33-,37+,39+,40+,41+,42+,43+,44+,46+,47+/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay


J Med Chem 62: 965-973 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01644
BindingDB Entry DOI: 10.7270/Q2348PR3
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469539
PNG
(CHEMBL562961)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31-,32-,33-,34-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-LVA from human V1A receptor expressed in African green monkey COS7 cell membranes after 60 mins


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546831
PNG
(CHEMBL4781141)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C)(C)C#N)cc1 |r|
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3.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50517282
PNG
(CHEMBL4556887)
Show SMILES CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C76H119N21O17/c1-9-11-24-48(77)63(103)95-62(44(8)99)74(114)97-33-20-28-56(97)69(109)91-53(35-45-21-13-12-14-22-45)66(106)90-54(36-46-37-84-49-25-16-15-23-47(46)49)67(107)87-50(26-17-30-82-75(78)79)64(104)85-38-58(100)93-60(42(5)6)72(112)92-55(40-98)68(108)89-52(34-41(3)4)65(105)88-51(27-18-31-83-76(80)81)73(113)96-32-19-29-57(96)70(110)94-61(43(7)10-2)71(111)86-39-59(101)102/h12-16,21-23,25,37,41-44,48,50-57,60-62,84,98-99H,9-11,17-20,24,26-36,38-40,77H2,1-8H3,(H,85,104)(H,86,111)(H,87,107)(H,88,105)(H,89,108)(H,90,106)(H,91,109)(H,92,112)(H,93,100)(H,94,110)(H,95,103)(H,101,102)(H4,78,79,82)(H4,80,81,83)/t43-,44+,48-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay


J Med Chem 62: 965-973 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01644
BindingDB Entry DOI: 10.7270/Q2348PR3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50396915
PNG
(CHEMBL2170781)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O |r|
Show InChI InChI=1S/C51H67N9O6/c1-31(2)25-41(46(54)61)56-48(63)42(26-32(3)4)58-51(66)45(29-36-30-55-40-23-11-10-21-38(36)40)60-49(64)43(27-33-15-6-5-7-16-33)59-50(65)44(57-47(62)39(53)22-12-13-24-52)28-35-19-14-18-34-17-8-9-20-37(34)35/h5-11,14-21,23,30-32,39,41-45,55H,12-13,22,24-29,52-53H2,1-4H3,(H2,54,61)(H,56,63)(H,57,62)(H,58,66)(H,59,65)(H,60,64)/t39-,41-,42-,43-,44+,45+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Universit£ de Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay


J Med Chem 62: 965-973 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01644
BindingDB Entry DOI: 10.7270/Q2348PR3
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469541
PNG
(CHEMBL4289837)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r|
Show InChI InChI=1S/C53H74N16O12Se/c1-81-34-18-13-32(14-19-34)26-38(63-44(73)22-15-30-11-16-33(70)17-12-30)47(76)67-39(25-31-7-3-2-4-8-31)48(77)65-36(20-21-42(54)71)46(75)68-40(27-43(55)72)49(78)66-37(10-6-24-62-53(59)60)51(80)69-29-82-28-41(69)50(79)64-35(45(56)74)9-5-23-61-52(57)58/h2-4,7-8,11-14,16-19,35-41,70H,5-6,9-10,15,20-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [Sez6]-HO-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50469539
PNG
(CHEMBL562961)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31-,32-,33-,34-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50469546
PNG
(CHEMBL4286411)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC[Se]C)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C48H70N12O10SSe/c1-29(61)55-36(20-24-72-3)45(68)57-34(17-12-22-53-48(50)51)43(66)52-21-11-5-8-18-40(62)56-38(26-31-28-54-33-16-10-9-15-32(31)33)46(69)58-35(19-23-71-2)44(67)60-39(27-41(63)64)47(70)59-37(42(49)65)25-30-13-6-4-7-14-30/h4,6-7,9-10,13-16,28,34-39,54H,5,8,11-12,17-27H2,1-3H3,(H2,49,65)(H,52,66)(H,55,61)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,63,64)(H4,50,51,53)/t34-,35-,36-,37-,38-,39-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of non-sulfated CCK-8 from CCKB receptor (unknown origin) expressed in HEK cells after 4 hrs by RP-LC-ICPMS analysis


J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546843
PNG
(CHEMBL4780843)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C=C)cc1 |r|
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4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50546843
PNG
(CHEMBL4780843)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C=C)cc1 |r|
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4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HT...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b02122
BindingDB Entry DOI: 10.7270/Q28K7DN3
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50040426
PNG
(CHEMBL3360587)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C19H24N4O4S/c20-28(26,27)17-10-8-15(9-11-17)12-14-21-18(24)7-4-13-22-19(25)23-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-14H2,(H,21,24)(H2,20,26,27)(H2,22,23,25)
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4.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
BindingDB Entry DOI: 10.7270/Q2697560
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50278286
PNG
(CHEMBL511266 | N4-(2,3-dihydro-1H-inden-2-yl)-N6-(...)
Show SMILES COCCNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
Show InChI InChI=1S/C19H21N5O/c1-25-7-6-20-18-10-16-17(11-21-18)22-12-23-19(16)24-15-8-13-4-2-3-5-14(13)9-15/h2-5,10-12,15H,6-9H2,1H3,(H,20,21)(H,22,23,24)
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5n/an/an/an/an/an/an/an/a



Medical Research Council Technology

Curated by ChEMBL


Assay Description
Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated...


Bioorg Med Chem Lett 19: 2190-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.106
BindingDB Entry DOI: 10.7270/Q2057FSP
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
BindingDB Entry DOI: 10.7270/Q2697560
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50040427
PNG
(CHEMBL3360586)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C18H22N4O4S/c19-27(25,26)16-10-8-14(9-11-16)13-21-17(23)7-4-12-20-18(24)22-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,23)(H2,19,25,26)(H2,20,22,24)
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6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
BindingDB Entry DOI: 10.7270/Q2697560
More data for this
Ligand-Target Pair
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