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BDBM50105891 13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylmethyl)-9-naphthalen-2-ylmethyl-2,5,8,11,14-pentaoxo-1,4,7,10,15pentaaza-cycloicosane-20-carboxylic acid amide::CHEMBL122773

SMILES: CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O

InChI Key: InChIKey=XFQWSJOXRAVFGY-YQEGVIHVSA-N

Data: 5 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50105891   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105891
PNG
(13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
Show InChI InChI=1S/C42H54N10O6/c1-2-26-23-36(53)49-34(21-25-16-17-27-10-3-4-11-28(27)20-25)40(57)51-33(15-9-19-47-42(44)45)39(56)52-35(22-29-24-48-31-13-6-5-12-30(29)31)41(58)50-32(37(43)54)14-7-8-18-46-38(26)55/h3-6,10-13,16-17,20,24,26,32-35,48H,2,7-9,14-15,18-19,21-23H2,1H3,(H2,43,54)(H,46,55)(H,49,53)(H,50,58)(H,51,57)(H,52,56)(H4,44,45,47)/t26?,32-,33+,34+,35-/m1/s1
KEGG

UniProtKB/SwissProt

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PC sid
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0.580n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105891
PNG
(13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
Show InChI InChI=1S/C42H54N10O6/c1-2-26-23-36(53)49-34(21-25-16-17-27-10-3-4-11-28(27)20-25)40(57)51-33(15-9-19-47-42(44)45)39(56)52-35(22-29-24-48-31-13-6-5-12-30(29)31)41(58)50-32(37(43)54)14-7-8-18-46-38(26)55/h3-6,10-13,16-17,20,24,26,32-35,48H,2,7-9,14-15,18-19,21-23H2,1H3,(H2,43,54)(H,46,55)(H,49,53)(H,50,58)(H,51,57)(H,52,56)(H4,44,45,47)/t26?,32-,33+,34+,35-/m1/s1
KEGG

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0.580n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50105891
PNG
(13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
Show InChI InChI=1S/C42H54N10O6/c1-2-26-23-36(53)49-34(21-25-16-17-27-10-3-4-11-28(27)20-25)40(57)51-33(15-9-19-47-42(44)45)39(56)52-35(22-29-24-48-31-13-6-5-12-30(29)31)41(58)50-32(37(43)54)14-7-8-18-46-38(26)55/h3-6,10-13,16-17,20,24,26,32-35,48H,2,7-9,14-15,18-19,21-23H2,1H3,(H2,43,54)(H,46,55)(H,49,53)(H,50,58)(H,51,57)(H,52,56)(H4,44,45,47)/t26?,32-,33+,34+,35-/m1/s1
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120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50105891
PNG
(13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
Show InChI InChI=1S/C42H54N10O6/c1-2-26-23-36(53)49-34(21-25-16-17-27-10-3-4-11-28(27)20-25)40(57)51-33(15-9-19-47-42(44)45)39(56)52-35(22-29-24-48-31-13-6-5-12-30(29)31)41(58)50-32(37(43)54)14-7-8-18-46-38(26)55/h3-6,10-13,16-17,20,24,26,32-35,48H,2,7-9,14-15,18-19,21-23H2,1H3,(H2,43,54)(H,46,55)(H,49,53)(H,50,58)(H,51,57)(H,52,56)(H4,44,45,47)/t26?,32-,33+,34+,35-/m1/s1
UniProtKB/SwissProt

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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50105891
PNG
(13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
Show InChI InChI=1S/C42H54N10O6/c1-2-26-23-36(53)49-34(21-25-16-17-27-10-3-4-11-28(27)20-25)40(57)51-33(15-9-19-47-42(44)45)39(56)52-35(22-29-24-48-31-13-6-5-12-30(29)31)41(58)50-32(37(43)54)14-7-8-18-46-38(26)55/h3-6,10-13,16-17,20,24,26,32-35,48H,2,7-9,14-15,18-19,21-23H2,1H3,(H2,43,54)(H,46,55)(H,49,53)(H,50,58)(H,51,57)(H,52,56)(H4,44,45,47)/t26?,32-,33+,34+,35-/m1/s1
UniProtKB/SwissProt

antibodypedia
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50105891
PNG
(13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
Show InChI InChI=1S/C42H54N10O6/c1-2-26-23-36(53)49-34(21-25-16-17-27-10-3-4-11-28(27)20-25)40(57)51-33(15-9-19-47-42(44)45)39(56)52-35(22-29-24-48-31-13-6-5-12-30(29)31)41(58)50-32(37(43)54)14-7-8-18-46-38(26)55/h3-6,10-13,16-17,20,24,26,32-35,48H,2,7-9,14-15,18-19,21-23H2,1H3,(H2,43,54)(H,46,55)(H,49,53)(H,50,58)(H,51,57)(H,52,56)(H4,44,45,47)/t26?,32-,33+,34+,35-/m1/s1
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n/an/an/an/a 220n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair