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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with Target = 'Melatonin' AND taxid = 9031   
Target
(Institution)
LigandTarget
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
Melatonin


(Chick)
BDBM50072660
PNG
(CHEMBL111866 | N-(7-Methoxy-1,2,3,4-tetrahydro-nap...)
Show SMILES CCCC(=O)NCC1CCCc2ccc(OC)cc12
Show InChI InChI=1S/C16H23NO2/c1-3-5-16(18)17-11-13-7-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)
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0.450n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072651
PNG
(CHEMBL113859 | N-(7-Methoxy-1,2,3,4-tetrahydro-nap...)
Show SMILES CCC(=O)NCC1CCCc2ccc(OC)cc12
Show InChI InChI=1S/C15H21NO2/c1-3-15(17)16-10-12-6-4-5-11-7-8-13(18-2)9-14(11)12/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
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0.530n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072651
PNG
(CHEMBL113859 | N-(7-Methoxy-1,2,3,4-tetrahydro-nap...)
Show SMILES CCC(=O)NCC1CCCc2ccc(OC)cc12
Show InChI InChI=1S/C15H21NO2/c1-3-15(17)16-10-12-6-4-5-11-7-8-13(18-2)9-14(11)12/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
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0.530n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50037220
PNG
(1-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-pyrrolidin...)
Show SMILES COc1ccc2cccc(CCN3CCCC3=O)c2c1
Show InChI InChI=1S/C17H19NO2/c1-20-15-8-7-13-4-2-5-14(16(13)12-15)9-11-18-10-3-6-17(18)19/h2,4-5,7-8,12H,3,6,9-11H2,1H3
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0.540n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85239
PNG
(5-MeOT-N-propionyl)
Show SMILES CCC(=O)NCCc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C17H23N3O2/c1-3-17(22)19-8-6-13-4-5-16-15(10-13)14(11-20-16)7-9-18-12(2)21/h4-5,10-11,20H,3,6-9H2,1-2H3,(H,18,21)(H,19,22)
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0.540n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85239
PNG
(5-MeOT-N-propionyl)
Show SMILES CCC(=O)NCCc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C17H23N3O2/c1-3-17(22)19-8-6-13-4-5-16-15(10-13)14(11-20-16)7-9-18-12(2)21/h4-5,10-11,20H,3,6-9H2,1-2H3,(H,18,21)(H,19,22)
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0.550n/an/an/an/an/an/an/an/a



King's College

Curated by PDSP Ki Database




Biol Cell 89: 531-7 (1997)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.700n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072656
PNG
(CHEMBL111879 | N-(3-Methoxy-6,7,8,9-tetrahydro-5H-...)
Show SMILES CCCC(=O)NCC1CCCCc2ccc(OC)cc12
Show InChI InChI=1S/C17H25NO2/c1-3-6-17(19)18-12-14-8-5-4-7-13-9-10-15(20-2)11-16(13)14/h9-11,14H,3-8,12H2,1-2H3,(H,18,19)
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1n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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1.20n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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1.21n/an/an/an/an/an/an/an/a



King's College

Curated by PDSP Ki Database




Biol Cell 89: 531-7 (1997)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072652
PNG
(CHEMBL113244 | N-(6-Methoxy-indan-1-ylmethyl)-prop...)
Show SMILES CCC(=O)NCC1CCc2ccc(OC)cc12
Show InChI InChI=1S/C14H19NO2/c1-3-14(16)15-9-11-5-4-10-6-7-12(17-2)8-13(10)11/h6-8,11H,3-5,9H2,1-2H3,(H,15,16)
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3n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072652
PNG
(CHEMBL113244 | N-(6-Methoxy-indan-1-ylmethyl)-prop...)
Show SMILES CCC(=O)NCC1CCc2ccc(OC)cc12
Show InChI InChI=1S/C14H19NO2/c1-3-14(16)15-9-11-5-4-10-6-7-12(17-2)8-13(10)11/h6-8,11H,3-5,9H2,1-2H3,(H,15,16)
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3n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072654
PNG
(CHEMBL113067 | N-(7-Methoxy-1,2,3,4-tetrahydro-nap...)
Show SMILES COc1ccc2CCCC(CNC(C)=O)c2c1
Show InChI InChI=1S/C14H19NO2/c1-10(16)15-9-12-5-3-4-11-6-7-13(17-2)8-14(11)12/h6-8,12H,3-5,9H2,1-2H3,(H,15,16)
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4n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072653
PNG
(CHEMBL113243 | N-(6-Methoxy-indan-1-ylmethyl)-buty...)
Show SMILES CCCC(=O)NCC1CCc2ccc(OC)cc12
Show InChI InChI=1S/C15H21NO2/c1-3-4-15(17)16-10-12-6-5-11-7-8-13(18-2)9-14(11)12/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
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7.60n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85240
PNG
(5-MeOT-N-pentanyl)
Show SMILES CCCCC(=O)NCCc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C19H27N3O2/c1-3-4-5-19(24)21-10-8-15-6-7-18-17(12-15)16(13-22-18)9-11-20-14(2)23/h6-7,12-13,22H,3-5,8-11H2,1-2H3,(H,20,23)(H,21,24)
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24.5n/an/an/an/an/an/an/an/a



King's College

Curated by PDSP Ki Database




Biol Cell 89: 531-7 (1997)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85240
PNG
(5-MeOT-N-pentanyl)
Show SMILES CCCCC(=O)NCCc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C19H27N3O2/c1-3-4-5-19(24)21-10-8-15-6-7-18-17(12-15)16(13-22-18)9-11-20-14(2)23/h6-7,12-13,22H,3-5,8-11H2,1-2H3,(H,20,23)(H,21,24)
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24.5n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072661
PNG
(CHEMBL111880 | N-(3-Methoxy-6,7,8,9-tetrahydro-5H-...)
Show SMILES CCC(=O)NCC1CCCCc2ccc(OC)cc12
Show InChI InChI=1S/C16H23NO2/c1-3-16(18)17-11-13-7-5-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)
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29n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072657
PNG
(CHEMBL320136 | N-(3-Methoxy-6,7,8,9-tetrahydro-5H-...)
Show SMILES COc1ccc2CCCCC(CNC(C)=O)c2c1
Show InChI InChI=1S/C15H21NO2/c1-11(17)16-10-13-6-4-3-5-12-7-8-14(18-2)9-15(12)13/h7-9,13H,3-6,10H2,1-2H3,(H,16,17)
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34n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072658
PNG
(CHEMBL114929 | N-(4-Methoxy-bicyclo[4.2.0]octa-1,3...)
Show SMILES CCC(=O)NCC1Cc2ccc(OC)cc12
Show InChI InChI=1S/C13H17NO2/c1-3-13(15)14-8-10-6-9-4-5-11(16-2)7-12(9)10/h4-5,7,10H,3,6,8H2,1-2H3,(H,14,15)
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40n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072655
PNG
(CHEMBL112164 | N-(4-Methoxy-bicyclo[4.2.0]octa-1,3...)
Show SMILES CCCC(=O)NCC1Cc2ccc(OC)cc12
Show InChI InChI=1S/C14H19NO2/c1-3-4-14(16)15-9-11-7-10-5-6-12(17-2)8-13(10)11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,16)
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49n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072659
PNG
(CHEMBL111667 | N-(6-Methoxy-indan-1-ylmethyl)-acet...)
Show SMILES COc1ccc2CCC(CNC(C)=O)c2c1
Show InChI InChI=1S/C13H17NO2/c1-9(15)14-8-11-4-3-10-5-6-12(16-2)7-13(10)11/h5-7,11H,3-4,8H2,1-2H3,(H,14,15)
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77n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50035176
PNG
(8-M-ADOT | CHEMBL53015 | N-(8-Methoxy-1,2,3,4-tetr...)
Show SMILES COc1cccc2CCC(Cc12)NC(C)=O
Show InChI InChI=1S/C13H17NO2/c1-9(15)14-11-7-6-10-4-3-5-13(16-2)12(10)8-11/h3-5,11H,6-8H2,1-2H3,(H,14,15)
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161n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM50072650
PNG
(CHEMBL419939 | N-(4-Methoxy-bicyclo[4.2.0]octa-1,3...)
Show SMILES COc1ccc2CC(CNC(C)=O)c2c1
Show InChI InChI=1S/C12H15NO2/c1-8(14)13-7-10-5-9-3-4-11(15-2)6-12(9)10/h3-4,6,10H,5,7H2,1-2H3,(H,13,14)
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224n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]-iodomelatonin as radioligand


Bioorg Med Chem Lett 8: 3325-30 (1999)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85237
PNG
(5-MeOT-N-hexanyl)
Show SMILES CCCCCC(=O)NCCc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C20H29N3O2/c1-3-4-5-6-20(25)22-11-9-16-7-8-19-18(13-16)17(14-23-19)10-12-21-15(2)24/h7-8,13-14,23H,3-6,9-12H2,1-2H3,(H,21,24)(H,22,25)
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773n/an/an/an/an/an/an/an/a



King's College

Curated by PDSP Ki Database




Biol Cell 89: 531-7 (1997)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85383
PNG
(Luzindole,5-MeOT-N-hexanyl)
Show SMILES CCCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccc(OC)cc12
Show InChI InChI=1S/C24H30N2O2/c1-3-4-6-11-24(27)25-15-14-20-21-17-19(28-2)12-13-22(21)26-23(20)16-18-9-7-5-8-10-18/h5,7-10,12-13,17,26H,3-4,6,11,14-16H2,1-2H3,(H,25,27)
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776n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85384
PNG
(Luzindole,N-pentanoyl)
Show SMILES CCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
Show InChI InChI=1S/C22H26N2O/c1-2-3-13-22(25)23-15-14-19-18-11-7-8-12-20(18)24-21(19)16-17-9-5-4-6-10-17/h4-12,24H,2-3,13-16H2,1H3,(H,23,25)
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933n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85065
PNG
(CAS_117946-91-5 | Luzindole | NSC_122162)
Show SMILES CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
Show InChI InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)
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1.74E+3n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85062
PNG
(Luzindole,N-propanoyl | N 0889 | N-0889 | N-[2-(2-...)
Show SMILES CCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
Show InChI InChI=1S/C20H22N2O/c1-2-20(23)21-13-12-17-16-10-6-7-11-18(16)22-19(17)14-15-8-4-3-5-9-15/h3-11,22H,2,12-14H2,1H3,(H,21,23)
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1.95E+3n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85385
PNG
(Luzindole,N-hexanoyl)
Show SMILES CCCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
Show InChI InChI=1S/C23H28N2O/c1-2-3-5-14-23(26)24-16-15-20-19-12-8-9-13-21(19)25-22(20)17-18-10-6-4-7-11-18/h4,6-13,25H,2-3,5,14-17H2,1H3,(H,24,26)
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6.46E+3n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM22914
PNG
(CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...)
Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by PDSP Ki Database




Br J Pharmacol 116: 2315-21 (1995)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM22913
PNG
(CHEMBL1237146 | CHEMBL498770 | Iodophenpropit | {[...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCCc1ccc(I)cc1
Show InChI InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by PDSP Ki Database




Br J Pharmacol 116: 2315-21 (1995)

More data for this
Ligand-Target Pair
Melatonin


(Chick)
BDBM85382
PNG
(Luzindole,N-butanoyl)
Show SMILES CCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
Show InChI InChI=1S/C21H24N2O/c1-2-8-21(24)22-14-13-18-17-11-6-7-12-19(17)23-20(18)15-16-9-4-3-5-10-16/h3-7,9-12,23H,2,8,13-15H2,1H3,(H,22,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



King's College London

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 358: 522-8 (1998)

More data for this
Ligand-Target Pair