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BDBM50310322 (S)-2-(2-((S)-2-(2-acetamidoacetamido)-N-benzyl-3-phenylpropanamido)acetamido)-N-((S)-1-(2-amino-2-oxoethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-5-guanidinopentanamide::CHEMBL602651

SMILES: CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1

InChI Key: InChIKey=NNWTYMHQMMPOOT-AFEGWXKPSA-N

Data: 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 4 hits for monomerid = 50310322   
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


(Mus musculus)
BDBM50310322
PNG
((S)-2-(2-((S)-2-(2-acetamidoacetamido)-N-benzyl-3-...)
Show SMILES CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1 |r,wU:23.23,8.7,wD:34.34,(23.52,-9.64,;24.85,-10.41,;24.85,-11.95,;26.18,-9.64,;27.52,-10.41,;28.85,-9.64,;28.85,-8.1,;30.18,-10.41,;31.52,-9.64,;31.52,-8.09,;30.75,-6.75,;31.53,-5.42,;30.77,-4.08,;29.22,-4.07,;28.44,-5.42,;29.22,-6.75,;32.85,-10.41,;32.85,-11.95,;34.19,-9.64,;35.52,-10.41,;36.85,-9.64,;36.85,-8.1,;38.19,-10.41,;39.52,-9.64,;39.52,-8.1,;40.85,-7.33,;40.85,-5.79,;42.19,-5.02,;42.19,-3.48,;43.52,-2.71,;40.85,-2.71,;40.85,-10.41,;40.85,-11.95,;42.19,-9.64,;43.52,-10.41,;43.52,-11.95,;44.86,-12.72,;46.09,-11.78,;47.36,-12.66,;46.91,-14.13,;47.7,-15.44,;46.97,-16.79,;45.42,-16.82,;44.63,-15.5,;45.37,-14.16,;44.86,-9.64,;44.86,-8.1,;46.19,-10.41,;47.52,-9.64,;48.86,-10.41,;50.19,-9.64,;48.86,-11.95,;34.18,-8.09,;34.94,-6.75,;36.48,-6.75,;37.24,-5.41,;36.46,-4.08,;34.92,-4.09,;34.16,-5.43,)|
Show InChI InChI=1S/C41H51N11O7/c1-26(53)46-23-36(55)50-34(19-27-11-4-2-5-12-27)40(59)52(24-28-13-6-3-7-14-28)25-37(56)49-32(17-10-18-45-41(43)44)39(58)51-33(38(57)48-22-35(42)54)20-29-21-47-31-16-9-8-15-30(29)31/h2-9,11-16,21,32-34,47H,10,17-20,22-25H2,1H3,(H2,42,54)(H,46,53)(H,48,57)(H,49,56)(H,50,55)(H,51,58)(H4,43,44,45)/t32-,33-,34-/m0/s1
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n/an/an/an/a 220n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Mus musculus (Mouse))
BDBM50310322
PNG
((S)-2-(2-((S)-2-(2-acetamidoacetamido)-N-benzyl-3-...)
Show SMILES CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1 |r,wU:23.23,8.7,wD:34.34,(23.52,-9.64,;24.85,-10.41,;24.85,-11.95,;26.18,-9.64,;27.52,-10.41,;28.85,-9.64,;28.85,-8.1,;30.18,-10.41,;31.52,-9.64,;31.52,-8.09,;30.75,-6.75,;31.53,-5.42,;30.77,-4.08,;29.22,-4.07,;28.44,-5.42,;29.22,-6.75,;32.85,-10.41,;32.85,-11.95,;34.19,-9.64,;35.52,-10.41,;36.85,-9.64,;36.85,-8.1,;38.19,-10.41,;39.52,-9.64,;39.52,-8.1,;40.85,-7.33,;40.85,-5.79,;42.19,-5.02,;42.19,-3.48,;43.52,-2.71,;40.85,-2.71,;40.85,-10.41,;40.85,-11.95,;42.19,-9.64,;43.52,-10.41,;43.52,-11.95,;44.86,-12.72,;46.09,-11.78,;47.36,-12.66,;46.91,-14.13,;47.7,-15.44,;46.97,-16.79,;45.42,-16.82,;44.63,-15.5,;45.37,-14.16,;44.86,-9.64,;44.86,-8.1,;46.19,-10.41,;47.52,-9.64,;48.86,-10.41,;50.19,-9.64,;48.86,-11.95,;34.18,-8.09,;34.94,-6.75,;36.48,-6.75,;37.24,-5.41,;36.46,-4.08,;34.92,-4.09,;34.16,-5.43,)|
Show InChI InChI=1S/C41H51N11O7/c1-26(53)46-23-36(55)50-34(19-27-11-4-2-5-12-27)40(59)52(24-28-13-6-3-7-14-28)25-37(56)49-32(17-10-18-45-41(43)44)39(58)51-33(38(57)48-22-35(42)54)20-29-21-47-31-16-9-8-15-30(29)31/h2-9,11-16,21,32-34,47H,10,17-20,22-25H2,1H3,(H2,42,54)(H,46,53)(H,48,57)(H,49,56)(H,50,55)(H,51,58)(H4,43,44,45)/t32-,33-,34-/m0/s1
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n/an/an/an/a 16n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)
BDBM50310322
PNG
((S)-2-(2-((S)-2-(2-acetamidoacetamido)-N-benzyl-3-...)
Show SMILES CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1 |r,wU:23.23,8.7,wD:34.34,(23.52,-9.64,;24.85,-10.41,;24.85,-11.95,;26.18,-9.64,;27.52,-10.41,;28.85,-9.64,;28.85,-8.1,;30.18,-10.41,;31.52,-9.64,;31.52,-8.09,;30.75,-6.75,;31.53,-5.42,;30.77,-4.08,;29.22,-4.07,;28.44,-5.42,;29.22,-6.75,;32.85,-10.41,;32.85,-11.95,;34.19,-9.64,;35.52,-10.41,;36.85,-9.64,;36.85,-8.1,;38.19,-10.41,;39.52,-9.64,;39.52,-8.1,;40.85,-7.33,;40.85,-5.79,;42.19,-5.02,;42.19,-3.48,;43.52,-2.71,;40.85,-2.71,;40.85,-10.41,;40.85,-11.95,;42.19,-9.64,;43.52,-10.41,;43.52,-11.95,;44.86,-12.72,;46.09,-11.78,;47.36,-12.66,;46.91,-14.13,;47.7,-15.44,;46.97,-16.79,;45.42,-16.82,;44.63,-15.5,;45.37,-14.16,;44.86,-9.64,;44.86,-8.1,;46.19,-10.41,;47.52,-9.64,;48.86,-10.41,;50.19,-9.64,;48.86,-11.95,;34.18,-8.09,;34.94,-6.75,;36.48,-6.75,;37.24,-5.41,;36.46,-4.08,;34.92,-4.09,;34.16,-5.43,)|
Show InChI InChI=1S/C41H51N11O7/c1-26(53)46-23-36(55)50-34(19-27-11-4-2-5-12-27)40(59)52(24-28-13-6-3-7-14-28)25-37(56)49-32(17-10-18-45-41(43)44)39(58)51-33(38(57)48-22-35(42)54)20-29-21-47-31-16-9-8-15-30(29)31/h2-9,11-16,21,32-34,47H,10,17-20,22-25H2,1H3,(H2,42,54)(H,46,53)(H,48,57)(H,49,56)(H,50,55)(H,51,58)(H4,43,44,45)/t32-,33-,34-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50310322
PNG
((S)-2-(2-((S)-2-(2-acetamidoacetamido)-N-benzyl-3-...)
Show SMILES CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1 |r,wU:23.23,8.7,wD:34.34,(23.52,-9.64,;24.85,-10.41,;24.85,-11.95,;26.18,-9.64,;27.52,-10.41,;28.85,-9.64,;28.85,-8.1,;30.18,-10.41,;31.52,-9.64,;31.52,-8.09,;30.75,-6.75,;31.53,-5.42,;30.77,-4.08,;29.22,-4.07,;28.44,-5.42,;29.22,-6.75,;32.85,-10.41,;32.85,-11.95,;34.19,-9.64,;35.52,-10.41,;36.85,-9.64,;36.85,-8.1,;38.19,-10.41,;39.52,-9.64,;39.52,-8.1,;40.85,-7.33,;40.85,-5.79,;42.19,-5.02,;42.19,-3.48,;43.52,-2.71,;40.85,-2.71,;40.85,-10.41,;40.85,-11.95,;42.19,-9.64,;43.52,-10.41,;43.52,-11.95,;44.86,-12.72,;46.09,-11.78,;47.36,-12.66,;46.91,-14.13,;47.7,-15.44,;46.97,-16.79,;45.42,-16.82,;44.63,-15.5,;45.37,-14.16,;44.86,-9.64,;44.86,-8.1,;46.19,-10.41,;47.52,-9.64,;48.86,-10.41,;50.19,-9.64,;48.86,-11.95,;34.18,-8.09,;34.94,-6.75,;36.48,-6.75,;37.24,-5.41,;36.46,-4.08,;34.92,-4.09,;34.16,-5.43,)|
Show InChI InChI=1S/C41H51N11O7/c1-26(53)46-23-36(55)50-34(19-27-11-4-2-5-12-27)40(59)52(24-28-13-6-3-7-14-28)25-37(56)49-32(17-10-18-45-41(43)44)39(58)51-33(38(57)48-22-35(42)54)20-29-21-47-31-16-9-8-15-30(29)31/h2-9,11-16,21,32-34,47H,10,17-20,22-25H2,1H3,(H2,42,54)(H,46,53)(H,48,57)(H,49,56)(H,50,55)(H,51,58)(H4,43,44,45)/t32-,33-,34-/m0/s1
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n/an/an/an/a 8.80n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair