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BDBM50250586 CHEMBL4093140

SMILES: CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O

InChI Key: InChIKey=RDCIPOBDQMOUKD-LXJGJVCSSA-N

Data: 4 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 = 50250586   
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))		BDBM50250586
PNG
(CHEMBL4093140)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C78H113N21O18/c1-5-6-19-54(93-75(115)62(42-101)97-73(113)59(34-47-24-27-51(103)28-25-47)95-74(114)61(41-100)89-45(4)102)69(109)90-49(26-29-65(105)106)39-86-57(36-50-38-83-43-88-50)71(111)94-58(33-46-16-8-7-9-17-46)72(112)92-55(22-14-31-84-78(81)82)70(110)96-60(35-48-37-85-53-20-11-10-18-52(48)53)68(108)87-40-64(104)91-56(21-12-13-30-79)77(117)99-32-15-23-63(99)76(116)98-66(44(2)3)67(80)107/h7-11,16-18,20,24-25,27-28,37-38,43-44,49,54-63,66,85-86,100-101,103H,5-6,12-15,19,21-23,26,29-36,39-42,79H2,1-4H3,(H2,80,107)(H,83,88)(H,87,108)(H,89,102)(H,90,109)(H,91,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,110)(H,97,113)(H,98,116)(H,105,106)(H4,81,82,84)/t49-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,66-/m0/s1
PDB

KEGG

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n/an/an/an/a 0.0100n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method

J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))		BDBM50250586
PNG
(CHEMBL4093140)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C78H113N21O18/c1-5-6-19-54(93-75(115)62(42-101)97-73(113)59(34-47-24-27-51(103)28-25-47)95-74(114)61(41-100)89-45(4)102)69(109)90-49(26-29-65(105)106)39-86-57(36-50-38-83-43-88-50)71(111)94-58(33-46-16-8-7-9-17-46)72(112)92-55(22-14-31-84-78(81)82)70(110)96-60(35-48-37-85-53-20-11-10-18-52(48)53)68(108)87-40-64(104)91-56(21-12-13-30-79)77(117)99-32-15-23-63(99)76(116)98-66(44(2)3)67(80)107/h7-11,16-18,20,24-25,27-28,37-38,43-44,49,54-63,66,85-86,100-101,103H,5-6,12-15,19,21-23,26,29-36,39-42,79H2,1-4H3,(H2,80,107)(H,83,88)(H,87,108)(H,89,102)(H,90,109)(H,91,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,110)(H,97,113)(H,98,116)(H,105,106)(H4,81,82,84)/t49-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,66-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method

J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50250586
PNG
(CHEMBL4093140)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C78H113N21O18/c1-5-6-19-54(93-75(115)62(42-101)97-73(113)59(34-47-24-27-51(103)28-25-47)95-74(114)61(41-100)89-45(4)102)69(109)90-49(26-29-65(105)106)39-86-57(36-50-38-83-43-88-50)71(111)94-58(33-46-16-8-7-9-17-46)72(112)92-55(22-14-31-84-78(81)82)70(110)96-60(35-48-37-85-53-20-11-10-18-52(48)53)68(108)87-40-64(104)91-56(21-12-13-30-79)77(117)99-32-15-23-63(99)76(116)98-66(44(2)3)67(80)107/h7-11,16-18,20,24-25,27-28,37-38,43-44,49,54-63,66,85-86,100-101,103H,5-6,12-15,19,21-23,26,29-36,39-42,79H2,1-4H3,(H2,80,107)(H,83,88)(H,87,108)(H,89,102)(H,90,109)(H,91,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,110)(H,97,113)(H,98,116)(H,105,106)(H4,81,82,84)/t49-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,66-/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting method

J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50250586
PNG
(CHEMBL4093140)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C78H113N21O18/c1-5-6-19-54(93-75(115)62(42-101)97-73(113)59(34-47-24-27-51(103)28-25-47)95-74(114)61(41-100)89-45(4)102)69(109)90-49(26-29-65(105)106)39-86-57(36-50-38-83-43-88-50)71(111)94-58(33-46-16-8-7-9-17-46)72(112)92-55(22-14-31-84-78(81)82)70(110)96-60(35-48-37-85-53-20-11-10-18-52(48)53)68(108)87-40-64(104)91-56(21-12-13-30-79)77(117)99-32-15-23-63(99)76(116)98-66(44(2)3)67(80)107/h7-11,16-18,20,24-25,27-28,37-38,43-44,49,54-63,66,85-86,100-101,103H,5-6,12-15,19,21-23,26,29-36,39-42,79H2,1-4H3,(H2,80,107)(H,83,88)(H,87,108)(H,89,102)(H,90,109)(H,91,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,110)(H,97,113)(H,98,116)(H,105,106)(H4,81,82,84)/t49-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,66-/m0/s1
PDB

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n/an/a 0.400n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting method

J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))		BDBM50250586
PNG
(CHEMBL4093140)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C78H113N21O18/c1-5-6-19-54(93-75(115)62(42-101)97-73(113)59(34-47-24-27-51(103)28-25-47)95-74(114)61(41-100)89-45(4)102)69(109)90-49(26-29-65(105)106)39-86-57(36-50-38-83-43-88-50)71(111)94-58(33-46-16-8-7-9-17-46)72(112)92-55(22-14-31-84-78(81)82)70(110)96-60(35-48-37-85-53-20-11-10-18-52(48)53)68(108)87-40-64(104)91-56(21-12-13-30-79)77(117)99-32-15-23-63(99)76(116)98-66(44(2)3)67(80)107/h7-11,16-18,20,24-25,27-28,37-38,43-44,49,54-63,66,85-86,100-101,103H,5-6,12-15,19,21-23,26,29-36,39-42,79H2,1-4H3,(H2,80,107)(H,83,88)(H,87,108)(H,89,102)(H,90,109)(H,91,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,110)(H,97,113)(H,98,116)(H,105,106)(H4,81,82,84)/t49-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,66-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC5R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins

J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor (M1 and M4)


(Homo sapiens (Human))		BDBM50250586
PNG
(CHEMBL4093140)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C78H113N21O18/c1-5-6-19-54(93-75(115)62(42-101)97-73(113)59(34-47-24-27-51(103)28-25-47)95-74(114)61(41-100)89-45(4)102)69(109)90-49(26-29-65(105)106)39-86-57(36-50-38-83-43-88-50)71(111)94-58(33-46-16-8-7-9-17-46)72(112)92-55(22-14-31-84-78(81)82)70(110)96-60(35-48-37-85-53-20-11-10-18-52(48)53)68(108)87-40-64(104)91-56(21-12-13-30-79)77(117)99-32-15-23-63(99)76(116)98-66(44(2)3)67(80)107/h7-11,16-18,20,24-25,27-28,37-38,43-44,49,54-63,66,85-86,100-101,103H,5-6,12-15,19,21-23,26,29-36,39-42,79H2,1-4H3,(H2,80,107)(H,83,88)(H,87,108)(H,89,102)(H,90,109)(H,91,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,110)(H,97,113)(H,98,116)(H,105,106)(H4,81,82,84)/t49-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,66-/m0/s1
PDB

KEGG

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antibodypedia
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n/an/a 0.0100n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method

J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor (M3 and M4)


(Homo sapiens (Human))		BDBM50250586
PNG
(CHEMBL4093140)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C78H113N21O18/c1-5-6-19-54(93-75(115)62(42-101)97-73(113)59(34-47-24-27-51(103)28-25-47)95-74(114)61(41-100)89-45(4)102)69(109)90-49(26-29-65(105)106)39-86-57(36-50-38-83-43-88-50)71(111)94-58(33-46-16-8-7-9-17-46)72(112)92-55(22-14-31-84-78(81)82)70(110)96-60(35-48-37-85-53-20-11-10-18-52(48)53)68(108)87-40-64(104)91-56(21-12-13-30-79)77(117)99-32-15-23-63(99)76(116)98-66(44(2)3)67(80)107/h7-11,16-18,20,24-25,27-28,37-38,43-44,49,54-63,66,85-86,100-101,103H,5-6,12-15,19,21-23,26,29-36,39-42,79H2,1-4H3,(H2,80,107)(H,83,88)(H,87,108)(H,89,102)(H,90,109)(H,91,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,110)(H,97,113)(H,98,116)(H,105,106)(H4,81,82,84)/t49-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,66-/m0/s1
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n/an/an/an/a 0.800n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins

J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))		BDBM50250586
PNG
(CHEMBL4093140)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)CN[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]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C78H113N21O18/c1-5-6-19-54(93-75(115)62(42-101)97-73(113)59(34-47-24-27-51(103)28-25-47)95-74(114)61(41-100)89-45(4)102)69(109)90-49(26-29-65(105)106)39-86-57(36-50-38-83-43-88-50)71(111)94-58(33-46-16-8-7-9-17-46)72(112)92-55(22-14-31-84-78(81)82)70(110)96-60(35-48-37-85-53-20-11-10-18-52(48)53)68(108)87-40-64(104)91-56(21-12-13-30-79)77(117)99-32-15-23-63(99)76(116)98-66(44(2)3)67(80)107/h7-11,16-18,20,24-25,27-28,37-38,43-44,49,54-63,66,85-86,100-101,103H,5-6,12-15,19,21-23,26,29-36,39-42,79H2,1-4H3,(H2,80,107)(H,83,88)(H,87,108)(H,89,102)(H,90,109)(H,91,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,110)(H,97,113)(H,98,116)(H,105,106)(H4,81,82,84)/t49-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,66-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC5R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins

J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair