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BDBM50263852 CHEMBL4084386

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=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=ASVPOLVJNKXRRI-NNTZBWPESA-N

Data: 2 KI  1 IC50  2 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 5 hits for monomerid = 50263852   
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))		BDBM50263852
PNG
(CHEMBL4084386)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=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/C82H113N23O17S2/c1-7-45(2)66-75(117)98-57-42-123-124-43-58(97-69(111)53(26-16-30-88-81(83)84)93-64(107)41-91-68(110)54(38-65(108)109)94-72(114)59-28-18-32-104(59)77(119)56(95-70(57)112)35-48-22-12-9-13-23-48)71(113)100-67(46(3)106)80(122)102(5)62(37-50-40-87-44-92-50)74(116)96-55(34-47-20-10-8-11-21-47)76(118)101(4)61(27-17-31-89-82(85)86)78(120)103(6)63(36-49-39-90-52-25-15-14-24-51(49)52)79(121)105-33-19-29-60(105)73(115)99-66/h8-15,20-25,39-40,44-46,53-63,66-67,90,106H,7,16-19,26-38,41-43H2,1-6H3,(H,87,92)(H,91,110)(H,93,107)(H,94,114)(H,95,112)(H,96,116)(H,97,111)(H,98,117)(H,99,115)(H,100,113)(H,108,109)(H4,83,84,88)(H4,85,86,89)/t45-,46+,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PubMed
 1.70E+4n/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))		BDBM50263852
PNG
(CHEMBL4084386)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=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/C82H113N23O17S2/c1-7-45(2)66-75(117)98-57-42-123-124-43-58(97-69(111)53(26-16-30-88-81(83)84)93-64(107)41-91-68(110)54(38-65(108)109)94-72(114)59-28-18-32-104(59)77(119)56(95-70(57)112)35-48-22-12-9-13-23-48)71(113)100-67(46(3)106)80(122)102(5)62(37-50-40-87-44-92-50)74(116)96-55(34-47-20-10-8-11-21-47)76(118)101(4)61(27-17-31-89-82(85)86)78(120)103(6)63(36-49-39-90-52-25-15-14-24-51(49)52)79(121)105-33-19-29-60(105)73(115)99-66/h8-15,20-25,39-40,44-46,53-63,66-67,90,106H,7,16-19,26-38,41-43H2,1-6H3,(H,87,92)(H,91,110)(H,93,107)(H,94,114)(H,95,112)(H,96,116)(H,97,111)(H,98,117)(H,99,115)(H,100,113)(H,108,109)(H4,83,84,88)(H4,85,86,89)/t45-,46+,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem

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PubMed
 6.92E+4n/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 4


(Homo sapiens (Human))		BDBM50263852
PNG
(CHEMBL4084386)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=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/C82H113N23O17S2/c1-7-45(2)66-75(117)98-57-42-123-124-43-58(97-69(111)53(26-16-30-88-81(83)84)93-64(107)41-91-68(110)54(38-65(108)109)94-72(114)59-28-18-32-104(59)77(119)56(95-70(57)112)35-48-22-12-9-13-23-48)71(113)100-67(46(3)106)80(122)102(5)62(37-50-40-87-44-92-50)74(116)96-55(34-47-20-10-8-11-21-47)76(118)101(4)61(27-17-31-89-82(85)86)78(120)103(6)63(36-49-39-90-52-25-15-14-24-51(49)52)79(121)105-33-19-29-60(105)73(115)99-66/h8-15,20-25,39-40,44-46,53-63,66-67,90,106H,7,16-19,26-38,41-43H2,1-6H3,(H,87,92)(H,91,110)(H,93,107)(H,94,114)(H,95,112)(H,96,116)(H,97,111)(H,98,117)(H,99,115)(H,100,113)(H,108,109)(H4,83,84,88)(H4,85,86,89)/t45-,46+,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 4.68E+4n/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))		BDBM50263852
PNG
(CHEMBL4084386)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=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/C82H113N23O17S2/c1-7-45(2)66-75(117)98-57-42-123-124-43-58(97-69(111)53(26-16-30-88-81(83)84)93-64(107)41-91-68(110)54(38-65(108)109)94-72(114)59-28-18-32-104(59)77(119)56(95-70(57)112)35-48-22-12-9-13-23-48)71(113)100-67(46(3)106)80(122)102(5)62(37-50-40-87-44-92-50)74(116)96-55(34-47-20-10-8-11-21-47)76(118)101(4)61(27-17-31-89-82(85)86)78(120)103(6)63(36-49-39-90-52-25-15-14-24-51(49)52)79(121)105-33-19-29-60(105)73(115)99-66/h8-15,20-25,39-40,44-46,53-63,66-67,90,106H,7,16-19,26-38,41-43H2,1-6H3,(H,87,92)(H,91,110)(H,93,107)(H,94,114)(H,95,112)(H,96,116)(H,97,111)(H,98,117)(H,99,115)(H,100,113)(H,108,109)(H4,83,84,88)(H4,85,86,89)/t45-,46+,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<1.00E+5n/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))		BDBM50263852
PNG
(CHEMBL4084386)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=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/C82H113N23O17S2/c1-7-45(2)66-75(117)98-57-42-123-124-43-58(97-69(111)53(26-16-30-88-81(83)84)93-64(107)41-91-68(110)54(38-65(108)109)94-72(114)59-28-18-32-104(59)77(119)56(95-70(57)112)35-48-22-12-9-13-23-48)71(113)100-67(46(3)106)80(122)102(5)62(37-50-40-87-44-92-50)74(116)96-55(34-47-20-10-8-11-21-47)76(118)101(4)61(27-17-31-89-82(85)86)78(120)103(6)63(36-49-39-90-52-25-15-14-24-51(49)52)79(121)105-33-19-29-60(105)73(115)99-66/h8-15,20-25,39-40,44-46,53-63,66-67,90,106H,7,16-19,26-38,41-43H2,1-6H3,(H,87,92)(H,91,110)(H,93,107)(H,94,114)(H,95,112)(H,96,116)(H,97,111)(H,98,117)(H,99,115)(H,100,113)(H,108,109)(H4,83,84,88)(H4,85,86,89)/t45-,46+,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 3.47E+3n/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