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BDBM50250584 CHEMBL4090684

SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O

InChI Key: InChIKey=IHTWLDYZBSNVES-JDFSLKTNSA-N

Data: 4 IC50  3 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 7 hits for monomerid = 50250584   
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 3


(Homo sapiens (Human))		BDBM50250584
PNG
(CHEMBL4090684)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C75H102N22O15/c1-41(2)29-54(96-73(112)63(42(3)4)97-64(103)50(76)30-45-23-25-48(98)26-24-45)65(104)87-39-61(100)89-58(34-47-37-82-40-88-47)71(110)93-56(32-44-17-9-6-10-18-44)69(108)90-53(22-14-28-84-75(80)81)68(107)94-57(33-46-36-85-51-20-12-11-19-49(46)51)70(109)95-59(35-62(101)102)72(111)91-52(21-13-27-83-74(78)79)67(106)92-55(66(105)86-38-60(77)99)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,36-37,40-42,50,52-59,63,85,98H,13-14,21-22,27-35,38-39,76H2,1-4H3,(H2,77,99)(H,82,88)(H,86,105)(H,87,104)(H,89,100)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,112)(H,97,103)(H,101,102)(H4,78,79,83)(H4,80,81,84)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
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n/an/a>1.00E+3n/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))		BDBM50250584
PNG
(CHEMBL4090684)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C75H102N22O15/c1-41(2)29-54(96-73(112)63(42(3)4)97-64(103)50(76)30-45-23-25-48(98)26-24-45)65(104)87-39-61(100)89-58(34-47-37-82-40-88-47)71(110)93-56(32-44-17-9-6-10-18-44)69(108)90-53(22-14-28-84-75(80)81)68(107)94-57(33-46-36-85-51-20-12-11-19-49(46)51)70(109)95-59(35-62(101)102)72(111)91-52(21-13-27-83-74(78)79)67(106)92-55(66(105)86-38-60(77)99)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,36-37,40-42,50,52-59,63,85,98H,13-14,21-22,27-35,38-39,76H2,1-4H3,(H2,77,99)(H,82,88)(H,86,105)(H,87,104)(H,89,100)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,112)(H,97,103)(H,101,102)(H4,78,79,83)(H4,80,81,84)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
PDB

KEGG

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n/an/an/an/a 178n/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
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50250584
PNG
(CHEMBL4090684)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C75H102N22O15/c1-41(2)29-54(96-73(112)63(42(3)4)97-64(103)50(76)30-45-23-25-48(98)26-24-45)65(104)87-39-61(100)89-58(34-47-37-82-40-88-47)71(110)93-56(32-44-17-9-6-10-18-44)69(108)90-53(22-14-28-84-75(80)81)68(107)94-57(33-46-36-85-51-20-12-11-19-49(46)51)70(109)95-59(35-62(101)102)72(111)91-52(21-13-27-83-74(78)79)67(106)92-55(66(105)86-38-60(77)99)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,36-37,40-42,50,52-59,63,85,98H,13-14,21-22,27-35,38-39,76H2,1-4H3,(H2,77,99)(H,82,88)(H,86,105)(H,87,104)(H,89,100)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,112)(H,97,103)(H,101,102)(H4,78,79,83)(H4,80,81,84)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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n/an/a 42n/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))		BDBM50250584
PNG
(CHEMBL4090684)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C75H102N22O15/c1-41(2)29-54(96-73(112)63(42(3)4)97-64(103)50(76)30-45-23-25-48(98)26-24-45)65(104)87-39-61(100)89-58(34-47-37-82-40-88-47)71(110)93-56(32-44-17-9-6-10-18-44)69(108)90-53(22-14-28-84-75(80)81)68(107)94-57(33-46-36-85-51-20-12-11-19-49(46)51)70(109)95-59(35-62(101)102)72(111)91-52(21-13-27-83-74(78)79)67(106)92-55(66(105)86-38-60(77)99)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,36-37,40-42,50,52-59,63,85,98H,13-14,21-22,27-35,38-39,76H2,1-4H3,(H2,77,99)(H,82,88)(H,86,105)(H,87,104)(H,89,100)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,112)(H,97,103)(H,101,102)(H4,78,79,83)(H4,80,81,84)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
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n/an/an/an/a>1.00E+3n/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 (M1 and M4)


(Homo sapiens (Human))		BDBM50250584
PNG
(CHEMBL4090684)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C75H102N22O15/c1-41(2)29-54(96-73(112)63(42(3)4)97-64(103)50(76)30-45-23-25-48(98)26-24-45)65(104)87-39-61(100)89-58(34-47-37-82-40-88-47)71(110)93-56(32-44-17-9-6-10-18-44)69(108)90-53(22-14-28-84-75(80)81)68(107)94-57(33-46-36-85-51-20-12-11-19-49(46)51)70(109)95-59(35-62(101)102)72(111)91-52(21-13-27-83-74(78)79)67(106)92-55(66(105)86-38-60(77)99)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,36-37,40-42,50,52-59,63,85,98H,13-14,21-22,27-35,38-39,76H2,1-4H3,(H2,77,99)(H,82,88)(H,86,105)(H,87,104)(H,89,100)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,112)(H,97,103)(H,101,102)(H4,78,79,83)(H4,80,81,84)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
PDB

KEGG

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n/an/an/an/a 8n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured 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 4


(Homo sapiens (Human))		BDBM50250584
PNG
(CHEMBL4090684)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C75H102N22O15/c1-41(2)29-54(96-73(112)63(42(3)4)97-64(103)50(76)30-45-23-25-48(98)26-24-45)65(104)87-39-61(100)89-58(34-47-37-82-40-88-47)71(110)93-56(32-44-17-9-6-10-18-44)69(108)90-53(22-14-28-84-75(80)81)68(107)94-57(33-46-36-85-51-20-12-11-19-49(46)51)70(109)95-59(35-62(101)102)72(111)91-52(21-13-27-83-74(78)79)67(106)92-55(66(105)86-38-60(77)99)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,36-37,40-42,50,52-59,63,85,98H,13-14,21-22,27-35,38-39,76H2,1-4H3,(H2,77,99)(H,82,88)(H,86,105)(H,87,104)(H,89,100)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,112)(H,97,103)(H,101,102)(H4,78,79,83)(H4,80,81,84)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 68n/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))		BDBM50250584
PNG
(CHEMBL4090684)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C75H102N22O15/c1-41(2)29-54(96-73(112)63(42(3)4)97-64(103)50(76)30-45-23-25-48(98)26-24-45)65(104)87-39-61(100)89-58(34-47-37-82-40-88-47)71(110)93-56(32-44-17-9-6-10-18-44)69(108)90-53(22-14-28-84-75(80)81)68(107)94-57(33-46-36-85-51-20-12-11-19-49(46)51)70(109)95-59(35-62(101)102)72(111)91-52(21-13-27-83-74(78)79)67(106)92-55(66(105)86-38-60(77)99)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,36-37,40-42,50,52-59,63,85,98H,13-14,21-22,27-35,38-39,76H2,1-4H3,(H2,77,99)(H,82,88)(H,86,105)(H,87,104)(H,89,100)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,107)(H,95,109)(H,96,112)(H,97,103)(H,101,102)(H4,78,79,83)(H4,80,81,84)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
UniProtKB/SwissProt

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PubMed
n/an/a>1.00E+3n/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