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BDBM50263822 CHEMBL4073016

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O

InChI Key: InChIKey=DXKQQTYKXIZRRJ-ODKVGLBFSA-N

Data: 3 KI  1 IC50  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 8 hits for monomerid = 50263822   
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
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50263822
PNG
(CHEMBL4073016)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C80H109N23O17S2/c1-5-43(2)64-74(116)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)53(36-63(106)107)92-72(114)60-26-16-30-102(60)77(119)55(95-69(57)111)33-46-20-10-7-11-21-46)70(112)100-65(44(3)104)75(117)93-52(35-48-38-85-42-90-48)68(110)94-54(32-45-18-8-6-9-19-45)76(118)101(4)59(25-15-29-87-80(83)84)71(113)96-56(34-47-37-88-50-23-13-12-22-49(47)50)78(120)103-31-17-27-61(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,114)(H,93,117)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,116)(H,99,115)(H,100,112)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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 339n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proxi...

J Med Chem 61: 3674-3684 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50263822
PNG
(CHEMBL4073016)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C80H109N23O17S2/c1-5-43(2)64-74(116)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)53(36-63(106)107)92-72(114)60-26-16-30-102(60)77(119)55(95-69(57)111)33-46-20-10-7-11-21-46)70(112)100-65(44(3)104)75(117)93-52(35-48-38-85-42-90-48)68(110)94-54(32-45-18-8-6-9-19-45)76(118)101(4)59(25-15-29-87-80(83)84)71(113)96-56(34-47-37-88-50-23-13-12-22-49(47)50)78(120)103-31-17-27-61(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,114)(H,93,117)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,116)(H,99,115)(H,100,112)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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 617n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proxi...

J Med Chem 61: 3674-3684 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))		BDBM50263822
PNG
(CHEMBL4073016)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C80H109N23O17S2/c1-5-43(2)64-74(116)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)53(36-63(106)107)92-72(114)60-26-16-30-102(60)77(119)55(95-69(57)111)33-46-20-10-7-11-21-46)70(112)100-65(44(3)104)75(117)93-52(35-48-38-85-42-90-48)68(110)94-54(32-45-18-8-6-9-19-45)76(118)101(4)59(25-15-29-87-80(83)84)71(113)96-56(34-47-37-88-50-23-13-12-22-49(47)50)78(120)103-31-17-27-61(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,114)(H,93,117)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,116)(H,99,115)(H,100,112)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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<1.00E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proxi...

J Med Chem 61: 3674-3684 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50263822
PNG
(CHEMBL4073016)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C80H109N23O17S2/c1-5-43(2)64-74(116)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)53(36-63(106)107)92-72(114)60-26-16-30-102(60)77(119)55(95-69(57)111)33-46-20-10-7-11-21-46)70(112)100-65(44(3)104)75(117)93-52(35-48-38-85-42-90-48)68(110)94-54(32-45-18-8-6-9-19-45)76(118)101(4)59(25-15-29-87-80(83)84)71(113)96-56(34-47-37-88-50-23-13-12-22-49(47)50)78(120)103-31-17-27-61(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,114)(H,93,117)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,116)(H,99,115)(H,100,112)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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n/an/an/an/a 98n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTR...

J Med Chem 61: 3674-3684 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))		BDBM50263822
PNG
(CHEMBL4073016)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C80H109N23O17S2/c1-5-43(2)64-74(116)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)53(36-63(106)107)92-72(114)60-26-16-30-102(60)77(119)55(95-69(57)111)33-46-20-10-7-11-21-46)70(112)100-65(44(3)104)75(117)93-52(35-48-38-85-42-90-48)68(110)94-54(32-45-18-8-6-9-19-45)76(118)101(4)59(25-15-29-87-80(83)84)71(113)96-56(34-47-37-88-50-23-13-12-22-49(47)50)78(120)103-31-17-27-61(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,114)(H,93,117)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,116)(H,99,115)(H,100,112)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTR...

J Med Chem 61: 3674-3684 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50263822
PNG
(CHEMBL4073016)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C80H109N23O17S2/c1-5-43(2)64-74(116)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)53(36-63(106)107)92-72(114)60-26-16-30-102(60)77(119)55(95-69(57)111)33-46-20-10-7-11-21-46)70(112)100-65(44(3)104)75(117)93-52(35-48-38-85-42-90-48)68(110)94-54(32-45-18-8-6-9-19-45)76(118)101(4)59(25-15-29-87-80(83)84)71(113)96-56(34-47-37-88-50-23-13-12-22-49(47)50)78(120)103-31-17-27-61(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,114)(H,93,117)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,116)(H,99,115)(H,100,112)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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n/an/an/an/a 115n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human MC4R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTR...

J Med Chem 61: 3674-3684 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50263822
PNG
(CHEMBL4073016)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C80H109N23O17S2/c1-5-43(2)64-74(116)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)53(36-63(106)107)92-72(114)60-26-16-30-102(60)77(119)55(95-69(57)111)33-46-20-10-7-11-21-46)70(112)100-65(44(3)104)75(117)93-52(35-48-38-85-42-90-48)68(110)94-54(32-45-18-8-6-9-19-45)76(118)101(4)59(25-15-29-87-80(83)84)71(113)96-56(34-47-37-88-50-23-13-12-22-49(47)50)78(120)103-31-17-27-61(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,114)(H,93,117)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,116)(H,99,115)(H,100,112)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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n/an/an/an/a 6.20n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 15 mins by HT...

J Med Chem 61: 3674-3684 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))		BDBM50263822
PNG
(CHEMBL4073016)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C80H109N23O17S2/c1-5-43(2)64-74(116)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)53(36-63(106)107)92-72(114)60-26-16-30-102(60)77(119)55(95-69(57)111)33-46-20-10-7-11-21-46)70(112)100-65(44(3)104)75(117)93-52(35-48-38-85-42-90-48)68(110)94-54(32-45-18-8-6-9-19-45)76(118)101(4)59(25-15-29-87-80(83)84)71(113)96-56(34-47-37-88-50-23-13-12-22-49(47)50)78(120)103-31-17-27-61(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,114)(H,93,117)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,116)(H,99,115)(H,100,112)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proxi...

J Med Chem 61: 3674-3684 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00170
BindingDB Entry DOI: 10.7270/Q2736TCZ
More data for this
Ligand-Target Pair