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PubMed code 17579384

Compile data set for download or QSAR
Found 27 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216076
PNG
((2S)-2-{2-[(2S)-2-[(4-{[bis(pyridin-2-ylmethyl)ami...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C54H65N13O6/c1-35(2)27-46(53(73)64-44(19-12-26-60-54(56)57)52(72)65-45(49(55)69)29-39-30-61-43-18-7-6-17-42(39)43)63-48(68)31-62-51(71)47(28-36-13-4-3-5-14-36)66-50(70)38-22-20-37(21-23-38)32-67(33-40-15-8-10-24-58-40)34-41-16-9-11-25-59-41/h3-11,13-18,20-25,30,35,44-47,61H,12,19,26-29,31-34H2,1-2H3,(H2,55,69)(H,62,71)(H,63,68)(H,64,73)(H,65,72)(H,66,70)(H4,56,57,60)/t44-,45-,46-,47-/m0/s1
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PubMed
n/an/an/an/a 3.30n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216085
PNG
((2S)-2-{2-[(2S)-2-[(2-aminophenyl)formamido]-3-phe...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H53N11O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-11-4-3-5-12-25)52-37(55)28-14-6-8-15-29(28)42)40(58)50-31(17-10-18-46-41(44)45)39(57)51-32(36(43)54)21-26-22-47-30-16-9-7-13-27(26)30/h3-9,11-16,22,24,31-34,47H,10,17-21,23,42H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 3.10n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216070
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H52N10O7/c1-24(2)19-32(48-35(53)23-47-38(56)33(20-25-11-4-3-5-12-25)51-37(55)28-14-7-9-17-34(28)52)40(58)49-30(16-10-18-45-41(43)44)39(57)50-31(36(42)54)21-26-22-46-29-15-8-6-13-27(26)29/h3-9,11-15,17,22,24,30-33,46,52H,10,16,18-21,23H2,1-2H3,(H2,42,54)(H,47,56)(H,48,53)(H,49,58)(H,50,57)(H,51,55)(H4,43,44,45)/t30-,31-,32-,33-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216071
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H52N10O7/c1-24(2)18-33(48-35(53)23-47-38(56)34(19-25-10-4-3-5-11-25)51-37(55)26-12-8-13-28(52)20-26)40(58)49-31(16-9-17-45-41(43)44)39(57)50-32(36(42)54)21-27-22-46-30-15-7-6-14-29(27)30/h3-8,10-15,20,22,24,31-34,46,52H,9,16-19,21,23H2,1-2H3,(H2,42,54)(H,47,56)(H,48,53)(H,49,58)(H,50,57)(H,51,55)(H4,43,44,45)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216081
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNCc2ccccn2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C48H60N12O6/c1-30(2)23-40(47(66)58-38(16-10-22-54-48(50)51)46(65)59-39(43(49)62)25-34-27-55-37-15-7-6-14-36(34)37)57-42(61)29-56-45(64)41(24-31-11-4-3-5-12-31)60-44(63)33-19-17-32(18-20-33)26-52-28-35-13-8-9-21-53-35/h3-9,11-15,17-21,27,30,38-41,52,55H,10,16,22-26,28-29H2,1-2H3,(H2,49,62)(H,56,64)(H,57,61)(H,58,66)(H,59,65)(H,60,63)(H4,50,51,54)/t38-,39-,40-,41-/m0/s1
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n/an/an/an/a 2.70n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216068
PNG
((2S)-2-{2-[(2S)-2-{[4-(aminomethyl)phenyl]formamid...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H55N11O6/c1-25(2)19-34(50-36(54)24-49-39(57)35(20-26-9-4-3-5-10-26)53-38(56)28-16-14-27(22-43)15-17-28)41(59)51-32(13-8-18-47-42(45)46)40(58)52-33(37(44)55)21-29-23-48-31-12-7-6-11-30(29)31/h3-7,9-12,14-17,23,25,32-35,48H,8,13,18-22,24,43H2,1-2H3,(H2,44,55)(H,49,57)(H,50,54)(H,51,59)(H,52,58)(H,53,56)(H4,45,46,47)/t32-,33-,34-,35-/m0/s1
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n/an/an/an/a 3.10n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216073
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C40H51N11O6/c1-24(2)18-32(48-34(52)23-47-37(55)33(19-25-10-4-3-5-11-25)51-36(54)26-12-8-16-44-21-26)39(57)49-30(15-9-17-45-40(42)43)38(56)50-31(35(41)53)20-27-22-46-29-14-7-6-13-28(27)29/h3-8,10-14,16,21-22,24,30-33,46H,9,15,17-20,23H2,1-2H3,(H2,41,53)(H,47,55)(H,48,52)(H,49,57)(H,50,56)(H,51,54)(H4,42,43,45)/t30-,31-,32-,33-/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216084
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CO)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H54N10O7/c1-25(2)19-34(49-36(54)23-48-39(57)35(20-26-9-4-3-5-10-26)52-38(56)28-16-14-27(24-53)15-17-28)41(59)50-32(13-8-18-46-42(44)45)40(58)51-33(37(43)55)21-29-22-47-31-12-7-6-11-30(29)31/h3-7,9-12,14-17,22,25,32-35,47,53H,8,13,18-21,23-24H2,1-2H3,(H2,43,55)(H,48,57)(H,49,54)(H,50,59)(H,51,58)(H,52,56)(H4,44,45,46)/t32-,33-,34-,35-/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216083
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C39H51N11O6/c1-23(2)18-31(47-33(51)22-46-35(53)32(19-24-10-4-3-5-11-24)50-36(54)28-14-8-16-43-28)38(56)48-29(15-9-17-44-39(41)42)37(55)49-30(34(40)52)20-25-21-45-27-13-7-6-12-26(25)27/h3-8,10-14,16,21,23,29-32,43,45H,9,15,17-20,22H2,1-2H3,(H2,40,52)(H,46,53)(H,47,51)(H,48,56)(H,49,55)(H,50,54)(H4,41,42,44)/t29-,30-,31-,32-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216061
PNG
((2S)-2-{2-[(2S)-2-[(4-aminophenyl)formamido]-3-phe...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H53N11O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23,42H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 1.60n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216065
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)c(O)c(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H52N10O9/c1-22(2)15-30(48-34(54)21-47-38(58)31(16-23-9-4-3-5-10-23)51-37(57)24-18-32(52)35(55)33(53)19-24)40(60)49-28(13-8-14-45-41(43)44)39(59)50-29(36(42)56)17-25-20-46-27-12-7-6-11-26(25)27/h3-7,9-12,18-20,22,28-31,46,52-53,55H,8,13-17,21H2,1-2H3,(H2,42,56)(H,47,58)(H,48,54)(H,49,60)(H,50,59)(H,51,57)(H4,43,44,45)/t28-,29-,30-,31-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216074
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C40H51N11O6/c1-24(2)19-32(48-34(52)23-47-37(55)33(20-25-9-4-3-5-10-25)51-36(54)26-14-17-44-18-15-26)39(57)49-30(13-8-16-45-40(42)43)38(56)50-31(35(41)53)21-27-22-46-29-12-7-6-11-28(27)29/h3-7,9-12,14-15,17-18,22,24,30-33,46H,8,13,16,19-21,23H2,1-2H3,(H2,41,53)(H,47,55)(H,48,52)(H,49,57)(H,50,56)(H,51,54)(H4,42,43,45)/t30-,31-,32-,33-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216079
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C40H51N11O6/c1-24(2)19-32(48-34(52)23-47-36(54)33(20-25-11-4-3-5-12-25)51-37(55)29-15-8-9-17-44-29)39(57)49-30(16-10-18-45-40(42)43)38(56)50-31(35(41)53)21-26-22-46-28-14-7-6-13-27(26)28/h3-9,11-15,17,22,24,30-33,46H,10,16,18-21,23H2,1-2H3,(H2,41,53)(H,47,54)(H,48,52)(H,49,57)(H,50,56)(H,51,55)(H4,42,43,45)/t30-,31-,32-,33-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM26338
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H51FN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.690n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216063
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H52N10O7/c1-24(2)19-33(48-35(53)23-47-38(56)34(20-25-9-4-3-5-10-25)51-37(55)26-14-16-28(52)17-15-26)40(58)49-31(13-8-18-45-41(43)44)39(57)50-32(36(42)54)21-27-22-46-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,46,52H,8,13,18-21,23H2,1-2H3,(H2,42,54)(H,47,56)(H,48,53)(H,49,58)(H,50,57)(H,51,55)(H4,43,44,45)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 2.10n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216072
PNG
(2-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1OC(=O)c1ccccc1O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C48H56N10O9/c1-28(2)23-37(46(65)56-35(19-12-22-52-48(50)51)45(64)57-36(42(49)61)25-30-26-53-34-18-9-6-15-31(30)34)55-41(60)27-54-44(63)38(24-29-13-4-3-5-14-29)58-43(62)33-17-8-11-21-40(33)67-47(66)32-16-7-10-20-39(32)59/h3-11,13-18,20-21,26,28,35-38,53,59H,12,19,22-25,27H2,1-2H3,(H2,49,61)(H,54,63)(H,55,60)(H,56,65)(H,57,64)(H,58,62)(H4,50,51,52)/t35-,36-,37-,38-/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216080
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNC(C)=O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C44H57N11O7/c1-26(2)20-36(43(62)53-34(14-9-19-48-44(46)47)42(61)54-35(39(45)58)22-31-24-50-33-13-8-7-12-32(31)33)52-38(57)25-51-41(60)37(21-28-10-5-4-6-11-28)55-40(59)30-17-15-29(16-18-30)23-49-27(3)56/h4-8,10-13,15-18,24,26,34-37,50H,9,14,19-23,25H2,1-3H3,(H2,45,58)(H,49,56)(H,51,60)(H,52,57)(H,53,62)(H,54,61)(H,55,59)(H4,46,47,48)/t34-,35-,36-,37-/m0/s1
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n/an/an/an/a 0.990n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216082
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H50N12O6/c1-22(2)15-29(47-32(51)20-45-34(53)30(16-23-9-4-3-5-10-23)50-37(56)31-19-42-21-46-31)36(55)48-27(13-8-14-43-38(40)41)35(54)49-28(33(39)52)17-24-18-44-26-12-7-6-11-25(24)26/h3-7,9-12,18-19,21-22,27-30,44H,8,13-17,20H2,1-2H3,(H2,39,52)(H,42,46)(H,45,53)(H,47,51)(H,48,55)(H,49,54)(H,50,56)(H4,40,41,43)/t27-,28-,29-,30-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216086
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H47F5N10O6/c1-20(2)15-27(39(61)54-25(13-8-14-50-41(48)49)38(60)55-26(36(47)58)17-22-18-51-24-12-7-6-11-23(22)24)53-29(57)19-52-37(59)28(16-21-9-4-3-5-10-21)56-40(62)30-31(42)33(44)35(46)34(45)32(30)43/h3-7,9-12,18,20,25-28,51H,8,13-17,19H2,1-2H3,(H2,47,58)(H,52,59)(H,53,57)(H,54,61)(H,55,60)(H,56,62)(H4,48,49,50)/t25-,26-,27-,28-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216066
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES COc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H54N10O7/c1-25(2)20-34(49-36(53)24-48-39(56)35(21-26-10-5-4-6-11-26)52-38(55)27-15-17-29(59-3)18-16-27)41(58)50-32(14-9-19-46-42(44)45)40(57)51-33(37(43)54)22-28-23-47-31-13-8-7-12-30(28)31/h4-8,10-13,15-18,23,25,32-35,47H,9,14,19-22,24H2,1-3H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t32-,33-,34-,35-/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216069
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN=C(N)N)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C43H57N13O6/c1-25(2)19-34(41(62)54-32(13-8-18-49-42(45)46)40(61)55-33(37(44)58)21-29-23-50-31-12-7-6-11-30(29)31)53-36(57)24-51-39(60)35(20-26-9-4-3-5-10-26)56-38(59)28-16-14-27(15-17-28)22-52-43(47)48/h3-7,9-12,14-17,23,25,32-35,50H,8,13,18-22,24H2,1-2H3,(H2,44,58)(H,51,60)(H,53,57)(H,54,62)(H,55,61)(H,56,59)(H4,45,46,49)(H4,47,48,52)/t32-,33-,34-,35-/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216075
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NC(CCC\[NH+]=C(/N)[NH-])C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H51N11O8/c1-24(2)19-33(48-35(53)23-47-38(56)34(20-25-9-4-3-5-10-25)51-37(55)26-14-16-28(17-15-26)52(59)60)40(58)49-31(13-8-18-45-41(43)44)39(57)50-32(36(42)54)21-27-22-46-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,46H,8,13,18-21,23H2,1-2H3,(H11,42,43,44,45,47,48,49,50,51,53,54,55,56,57,58)
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n/an/an/an/a 1n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216067
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H52N10O6/c1-25(2)20-33(48-35(52)24-47-38(55)34(21-26-12-5-3-6-13-26)51-37(54)27-14-7-4-8-15-27)40(57)49-31(18-11-19-45-41(43)44)39(56)50-32(36(42)53)22-28-23-46-30-17-10-9-16-29(28)30/h3-10,12-17,23,25,31-34,46H,11,18-22,24H2,1-2H3,(H2,42,53)(H,47,55)(H,48,52)(H,49,57)(H,50,56)(H,51,54)(H4,43,44,45)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.990n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216077
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)N=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H55N13O6/c1-24(2)19-33(40(61)53-31(13-8-18-48-41(44)45)39(60)54-32(36(43)57)21-27-22-49-30-12-7-6-11-29(27)30)52-35(56)23-50-38(59)34(20-25-9-4-3-5-10-25)55-37(58)26-14-16-28(17-15-26)51-42(46)47/h3-7,9-12,14-17,22,24,31-34,49H,8,13,18-21,23H2,1-2H3,(H2,43,57)(H,50,59)(H,52,56)(H,53,61)(H,54,60)(H,55,58)(H4,44,45,48)(H4,46,47,51)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216062
PNG
((2S)-2-{2-[(2S)-2-({4-[(benzylamino)methyl]phenyl}...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNCc2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C49H61N11O6/c1-31(2)24-41(48(66)58-39(18-11-23-54-49(51)52)47(65)59-40(44(50)62)26-36-29-55-38-17-10-9-16-37(36)38)57-43(61)30-56-46(64)42(25-32-12-5-3-6-13-32)60-45(63)35-21-19-34(20-22-35)28-53-27-33-14-7-4-8-15-33/h3-10,12-17,19-22,29,31,39-42,53,55H,11,18,23-28,30H2,1-2H3,(H2,50,62)(H,56,64)(H,57,61)(H,58,66)(H,59,65)(H,60,63)(H4,51,52,54)/t39-,40-,41-,42-/m0/s1
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n/an/an/an/a 3.30n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216078
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H51ClN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 1.30n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50216064
PNG
((2S)-2-{2-[(2S)-2-[(3-aminophenyl)formamido]-3-phe...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H53N11O6/c1-24(2)18-33(49-35(53)23-48-38(56)34(19-25-10-4-3-5-11-25)52-37(55)26-12-8-13-28(42)20-26)40(58)50-31(16-9-17-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-15-7-6-14-29(27)30/h3-8,10-15,20,22,24,31-34,47H,9,16-19,21,23,42H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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Article
PubMed
n/an/an/an/a 4.70n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization


J Med Chem 50: 3222-8 (2007)


Article DOI: 10.1021/jm070064l
BindingDB Entry DOI: 10.7270/Q2028R81
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%