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BDBM50310320 2-((6S,9S,15S)-6-((1H-indol-3-yl)methyl)-13,15-dibenzyl-9-(3-guanidinopropyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexaazacycloicosan-4-yl)acetamide::CHEMBL589516

SMILES: NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O

InChI Key: InChIKey=HJUBFBDOZXYEPW-IMKBVMFZSA-N

Data: 4 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 4 hits for monomerid = 50310320   
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


(Mus musculus)
BDBM50310320
PNG
(2-((6S,9S,15S)-6-((1H-indol-3-yl)methyl)-13,15-dib...)
Show SMILES NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O |r,wU:15.15,37.39,wD:48.50,(10.67,-40.67,;9.34,-41.45,;9.34,-42.99,;8,-40.68,;6.68,-41.45,;5.34,-40.68,;5.34,-39.14,;1.3,-38.33,;1.29,-36.79,;2.61,-36.02,;-.05,-36.03,;-1.38,-36.81,;-1.37,-38.35,;-.03,-39.11,;-2.7,-39.13,;-2.69,-40.67,;-4.03,-39.89,;-4.04,-38.35,;-2.71,-37.59,;-2.72,-36.05,;-4.06,-35.28,;-5.39,-36.07,;-5.37,-37.61,;-4.02,-41.45,;-5.36,-40.69,;-4.01,-43,;-5.34,-43.77,;-6.68,-43,;-6.68,-41.46,;-8.01,-40.7,;-9.35,-41.47,;-9.34,-43.02,;-8,-43.78,;-2.67,-43.77,;-1.33,-43.01,;-1.33,-41.46,;.01,-43.77,;1.35,-43.01,;1.35,-44.55,;.01,-45.31,;.01,-46.85,;-1.33,-47.63,;-1.33,-49.17,;-2.66,-49.94,;.01,-49.94,;2.67,-43.77,;2.67,-45.31,;4.01,-43.01,;5.34,-43.77,;5.34,-45.31,;6.68,-46.09,;7.92,-45.15,;9.18,-46.03,;8.73,-47.5,;9.53,-48.81,;8.79,-50.16,;7.24,-50.19,;6.45,-48.87,;7.2,-47.53,;6.68,-42.99,;8.02,-43.75,)|
Show InChI InChI=1S/C43H53N11O7/c44-36(55)26-53-21-20-47-37(56)17-18-38(57)51-34(22-28-10-3-1-4-11-28)42(61)54(25-29-12-5-2-6-13-29)27-39(58)50-33(16-9-19-48-43(45)46)40(59)52-35(41(53)60)23-30-24-49-32-15-8-7-14-31(30)32/h1-8,10-15,24,33-35,49H,9,16-23,25-27H2,(H2,44,55)(H,47,56)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,48)/t33-,34-,35-/m0/s1
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n/an/an/an/a 3.83E+3n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Mus musculus (Mouse))
BDBM50310320
PNG
(2-((6S,9S,15S)-6-((1H-indol-3-yl)methyl)-13,15-dib...)
Show SMILES NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O |r,wU:15.15,37.39,wD:48.50,(10.67,-40.67,;9.34,-41.45,;9.34,-42.99,;8,-40.68,;6.68,-41.45,;5.34,-40.68,;5.34,-39.14,;1.3,-38.33,;1.29,-36.79,;2.61,-36.02,;-.05,-36.03,;-1.38,-36.81,;-1.37,-38.35,;-.03,-39.11,;-2.7,-39.13,;-2.69,-40.67,;-4.03,-39.89,;-4.04,-38.35,;-2.71,-37.59,;-2.72,-36.05,;-4.06,-35.28,;-5.39,-36.07,;-5.37,-37.61,;-4.02,-41.45,;-5.36,-40.69,;-4.01,-43,;-5.34,-43.77,;-6.68,-43,;-6.68,-41.46,;-8.01,-40.7,;-9.35,-41.47,;-9.34,-43.02,;-8,-43.78,;-2.67,-43.77,;-1.33,-43.01,;-1.33,-41.46,;.01,-43.77,;1.35,-43.01,;1.35,-44.55,;.01,-45.31,;.01,-46.85,;-1.33,-47.63,;-1.33,-49.17,;-2.66,-49.94,;.01,-49.94,;2.67,-43.77,;2.67,-45.31,;4.01,-43.01,;5.34,-43.77,;5.34,-45.31,;6.68,-46.09,;7.92,-45.15,;9.18,-46.03,;8.73,-47.5,;9.53,-48.81,;8.79,-50.16,;7.24,-50.19,;6.45,-48.87,;7.2,-47.53,;6.68,-42.99,;8.02,-43.75,)|
Show InChI InChI=1S/C43H53N11O7/c44-36(55)26-53-21-20-47-37(56)17-18-38(57)51-34(22-28-10-3-1-4-11-28)42(61)54(25-29-12-5-2-6-13-29)27-39(58)50-33(16-9-19-48-43(45)46)40(59)52-35(41(53)60)23-30-24-49-32-15-8-7-14-31(30)32/h1-8,10-15,24,33-35,49H,9,16-23,25-27H2,(H2,44,55)(H,47,56)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,48)/t33-,34-,35-/m0/s1
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n/an/an/an/a 3.96E+3n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)
BDBM50310320
PNG
(2-((6S,9S,15S)-6-((1H-indol-3-yl)methyl)-13,15-dib...)
Show SMILES NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O |r,wU:15.15,37.39,wD:48.50,(10.67,-40.67,;9.34,-41.45,;9.34,-42.99,;8,-40.68,;6.68,-41.45,;5.34,-40.68,;5.34,-39.14,;1.3,-38.33,;1.29,-36.79,;2.61,-36.02,;-.05,-36.03,;-1.38,-36.81,;-1.37,-38.35,;-.03,-39.11,;-2.7,-39.13,;-2.69,-40.67,;-4.03,-39.89,;-4.04,-38.35,;-2.71,-37.59,;-2.72,-36.05,;-4.06,-35.28,;-5.39,-36.07,;-5.37,-37.61,;-4.02,-41.45,;-5.36,-40.69,;-4.01,-43,;-5.34,-43.77,;-6.68,-43,;-6.68,-41.46,;-8.01,-40.7,;-9.35,-41.47,;-9.34,-43.02,;-8,-43.78,;-2.67,-43.77,;-1.33,-43.01,;-1.33,-41.46,;.01,-43.77,;1.35,-43.01,;1.35,-44.55,;.01,-45.31,;.01,-46.85,;-1.33,-47.63,;-1.33,-49.17,;-2.66,-49.94,;.01,-49.94,;2.67,-43.77,;2.67,-45.31,;4.01,-43.01,;5.34,-43.77,;5.34,-45.31,;6.68,-46.09,;7.92,-45.15,;9.18,-46.03,;8.73,-47.5,;9.53,-48.81,;8.79,-50.16,;7.24,-50.19,;6.45,-48.87,;7.2,-47.53,;6.68,-42.99,;8.02,-43.75,)|
Show InChI InChI=1S/C43H53N11O7/c44-36(55)26-53-21-20-47-37(56)17-18-38(57)51-34(22-28-10-3-1-4-11-28)42(61)54(25-29-12-5-2-6-13-29)27-39(58)50-33(16-9-19-48-43(45)46)40(59)52-35(41(53)60)23-30-24-49-32-15-8-7-14-31(30)32/h1-8,10-15,24,33-35,49H,9,16-23,25-27H2,(H2,44,55)(H,47,56)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,48)/t33-,34-,35-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50310320
PNG
(2-((6S,9S,15S)-6-((1H-indol-3-yl)methyl)-13,15-dib...)
Show SMILES NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O |r,wU:15.15,37.39,wD:48.50,(10.67,-40.67,;9.34,-41.45,;9.34,-42.99,;8,-40.68,;6.68,-41.45,;5.34,-40.68,;5.34,-39.14,;1.3,-38.33,;1.29,-36.79,;2.61,-36.02,;-.05,-36.03,;-1.38,-36.81,;-1.37,-38.35,;-.03,-39.11,;-2.7,-39.13,;-2.69,-40.67,;-4.03,-39.89,;-4.04,-38.35,;-2.71,-37.59,;-2.72,-36.05,;-4.06,-35.28,;-5.39,-36.07,;-5.37,-37.61,;-4.02,-41.45,;-5.36,-40.69,;-4.01,-43,;-5.34,-43.77,;-6.68,-43,;-6.68,-41.46,;-8.01,-40.7,;-9.35,-41.47,;-9.34,-43.02,;-8,-43.78,;-2.67,-43.77,;-1.33,-43.01,;-1.33,-41.46,;.01,-43.77,;1.35,-43.01,;1.35,-44.55,;.01,-45.31,;.01,-46.85,;-1.33,-47.63,;-1.33,-49.17,;-2.66,-49.94,;.01,-49.94,;2.67,-43.77,;2.67,-45.31,;4.01,-43.01,;5.34,-43.77,;5.34,-45.31,;6.68,-46.09,;7.92,-45.15,;9.18,-46.03,;8.73,-47.5,;9.53,-48.81,;8.79,-50.16,;7.24,-50.19,;6.45,-48.87,;7.2,-47.53,;6.68,-42.99,;8.02,-43.75,)|
Show InChI InChI=1S/C43H53N11O7/c44-36(55)26-53-21-20-47-37(56)17-18-38(57)51-34(22-28-10-3-1-4-11-28)42(61)54(25-29-12-5-2-6-13-29)27-39(58)50-33(16-9-19-48-43(45)46)40(59)52-35(41(53)60)23-30-24-49-32-15-8-7-14-31(30)32/h1-8,10-15,24,33-35,49H,9,16-23,25-27H2,(H2,44,55)(H,47,56)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,48)/t33-,34-,35-/m0/s1
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n/an/an/an/a 2.81E+3n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair