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BDBM50263804 CHEMBL4074074

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=DBJGVYJTQHCOAH-KTIGORNTSA-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 = 50263804   
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))		BDBM50263804
PNG
(CHEMBL4074074)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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 30n/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))		BDBM50263804
PNG
(CHEMBL4074074)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/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 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))		BDBM50263804
PNG
(CHEMBL4074074)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/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
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50263804
PNG
(CHEMBL4074074)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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n/an/an/an/a 87n/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 4


(Homo sapiens (Human))		BDBM50263804
PNG
(CHEMBL4074074)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/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 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 (M4 and M5)


(Homo sapiens (Human))		BDBM50263804
PNG
(CHEMBL4074074)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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n/an/a 708n/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
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50263804
PNG
(CHEMBL4074074)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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n/an/an/an/a 3.5n/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))		BDBM50263804
PNG
(CHEMBL4074074)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C76H111N23O16S2/c1-7-39(3)58-71(112)94-54-36-116-117-37-55(69(110)97-60(42(6)101)72(113)86-41(5)61(102)92-53(35-100)67(108)96-59(40(4)8-2)74(115)99-29-17-25-57(99)73(114)98-28-16-24-56(98)70(111)95-58)93-63(104)49(23-15-27-83-76(79)80)88-65(106)51(31-44-33-84-47-21-13-12-20-46(44)47)90-62(103)48(22-14-26-82-75(77)78)87-64(105)50(30-43-18-10-9-11-19-43)89-66(107)52(91-68(54)109)32-45-34-81-38-85-45/h9-13,18-21,33-34,38-42,48-60,84,100-101H,7-8,14-17,22-32,35-37H2,1-6H3,(H,81,85)(H,86,113)(H,87,105)(H,88,106)(H,89,107)(H,90,103)(H,91,109)(H,92,102)(H,93,104)(H,94,112)(H,95,111)(H,96,108)(H,97,110)(H4,77,78,82)(H4,79,80,83)/t39-,40-,41-,42-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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n/an/an/an/a 468n/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