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BDBM50263843 CHEMBL4098785

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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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=VHZUXXIKZIQBLB-BMRXBMFVSA-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 = 50263843   
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))		BDBM50263843
PNG
(CHEMBL4098785)
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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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UniChem
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 9.5n/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))		BDBM50263843
PNG
(CHEMBL4098785)
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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
Article
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 1.41E+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))		BDBM50263843
PNG
(CHEMBL4098785)
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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
 3.98E+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 (M4 and M5)


(Homo sapiens (Human))		BDBM50263843
PNG
(CHEMBL4098785)
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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
UniProtKB/SwissProt

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PC sid
UniChem
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PubMed
n/an/a 759n/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
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50263843
PNG
(CHEMBL4098785)
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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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n/an/an/an/a 229n/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))		BDBM50263843
PNG
(CHEMBL4098785)
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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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UniChem
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n/an/an/an/a 2.46E+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
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50263843
PNG
(CHEMBL4098785)
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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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n/an/an/an/a 0.933n/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))		BDBM50263843
PNG
(CHEMBL4098785)
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)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[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/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
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