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BDBM50115362 2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-naphthalen-2-yl-propionylamino}-5-guanidino-pentanoic acid [1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide::CHEMBL103817

SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

InChI Key: InChIKey=OHBCPCNJWIQQPW-SSNHPIBPSA-N

Data: 1 KI  3 IC50  1 Kd  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 9 hits for monomerid = 50115362   
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


(Mus musculus)
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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295n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding constant (Ki) at mouse Melanocortin-3 receptor


J Med Chem 45: 3073-81 (2002)


Article DOI: 10.1021/jm010524p
BindingDB Entry DOI: 10.7270/Q2KK9CHF
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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n/an/a 1.43E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis


J Med Chem 59: 3112-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01894
BindingDB Entry DOI: 10.7270/Q2R2139S
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis


J Med Chem 59: 3112-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01894
BindingDB Entry DOI: 10.7270/Q2R2139S
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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n/an/an/an/a 98n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay


J Med Chem 59: 3112-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01894
BindingDB Entry DOI: 10.7270/Q2R2139S
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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n/an/an/a 295n/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity of compound towards mouse Melanocortin-3 receptor (mMC3R); partial agonist


J Med Chem 45: 3073-81 (2002)


Article DOI: 10.1021/jm010524p
BindingDB Entry DOI: 10.7270/Q2KK9CHF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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n/an/an/an/a 7.78n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity of compound towards mouse Melanocortin-4 receptor (mMC4R); partial agonist


J Med Chem 45: 3073-81 (2002)


Article DOI: 10.1021/jm010524p
BindingDB Entry DOI: 10.7270/Q2KK9CHF
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Mus musculus (Mouse))
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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n/an/an/an/a 34.7n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)


J Med Chem 45: 3073-81 (2002)


Article DOI: 10.1021/jm010524p
BindingDB Entry DOI: 10.7270/Q2KK9CHF
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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n/an/a 1.63E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis


J Med Chem 59: 3112-28 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01894
BindingDB Entry DOI: 10.7270/Q2R2139S
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50115362
PNG
(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionyl...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
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n/an/an/an/a 167n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)


J Med Chem 45: 3073-81 (2002)


Article DOI: 10.1021/jm010524p
BindingDB Entry DOI: 10.7270/Q2KK9CHF
More data for this
Ligand-Target Pair