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BDBM50191565 (S)-2-acetamido-N-((R)-1-((2R,4S)-2-(3-guanidinopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)-3-(1H-imidazol-4-)propanamide::CHEMBL213747

SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1

InChI Key: InChIKey=NSMUITYTUDRYSP-JDIHBLRXSA-N

Data: 3 KI  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 6 hits for monomerid = 50191565   
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 4


(Homo sapiens (Human))		BDBM50191565
PNG
((S)-2-acetamido-N-((R)-1-((2R,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:14.14,4.3,wD:28.31,26.38,(8.94,3.78,;10.28,3.01,;10.28,1.47,;11.61,3.78,;12.95,3.01,;14.28,3.78,;14.28,5.32,;13.02,6.23,;13.5,7.69,;15.04,7.7,;15.51,6.23,;12.95,1.47,;14.28,.7,;11.61,.7,;11.62,-.84,;10.28,-1.61,;8.95,-.84,;7.61,-1.61,;6.27,-.84,;6.28,.7,;7.6,1.47,;8.94,.71,;12.95,-1.61,;14.28,-.84,;12.95,-3.15,;11.7,-4.06,;12.18,-5.52,;13.72,-5.52,;14.2,-4.05,;15.54,-3.3,;16.86,-4.1,;18.21,-3.35,;19.53,-4.14,;20.88,-3.39,;22.2,-4.18,;20.9,-1.85,;11.28,-6.77,;11.91,-8.17,;11.14,-9.51,;11.91,-10.83,;11.15,-12.17,;9.6,-12.18,;8.84,-13.5,;7.31,-13.51,;6.54,-12.17,;7.31,-10.84,;8.84,-10.84,;9.6,-9.51,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32+,33-/m1/s1
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 14n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells

J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))		BDBM50191565
PNG
((S)-2-acetamido-N-((R)-1-((2R,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:14.14,4.3,wD:28.31,26.38,(8.94,3.78,;10.28,3.01,;10.28,1.47,;11.61,3.78,;12.95,3.01,;14.28,3.78,;14.28,5.32,;13.02,6.23,;13.5,7.69,;15.04,7.7,;15.51,6.23,;12.95,1.47,;14.28,.7,;11.61,.7,;11.62,-.84,;10.28,-1.61,;8.95,-.84,;7.61,-1.61,;6.27,-.84,;6.28,.7,;7.6,1.47,;8.94,.71,;12.95,-1.61,;14.28,-.84,;12.95,-3.15,;11.7,-4.06,;12.18,-5.52,;13.72,-5.52,;14.2,-4.05,;15.54,-3.3,;16.86,-4.1,;18.21,-3.35,;19.53,-4.14,;20.88,-3.39,;22.2,-4.18,;20.9,-1.85,;11.28,-6.77,;11.91,-8.17,;11.14,-9.51,;11.91,-10.83,;11.15,-12.17,;9.6,-12.18,;8.84,-13.5,;7.31,-13.51,;6.54,-12.17,;7.31,-10.84,;8.84,-10.84,;9.6,-9.51,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32+,33-/m1/s1
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 1.96E+3n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells

J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50191565
PNG
((S)-2-acetamido-N-((R)-1-((2R,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:14.14,4.3,wD:28.31,26.38,(8.94,3.78,;10.28,3.01,;10.28,1.47,;11.61,3.78,;12.95,3.01,;14.28,3.78,;14.28,5.32,;13.02,6.23,;13.5,7.69,;15.04,7.7,;15.51,6.23,;12.95,1.47,;14.28,.7,;11.61,.7,;11.62,-.84,;10.28,-1.61,;8.95,-.84,;7.61,-1.61,;6.27,-.84,;6.28,.7,;7.6,1.47,;8.94,.71,;12.95,-1.61,;14.28,-.84,;12.95,-3.15,;11.7,-4.06,;12.18,-5.52,;13.72,-5.52,;14.2,-4.05,;15.54,-3.3,;16.86,-4.1,;18.21,-3.35,;19.53,-4.14,;20.88,-3.39,;22.2,-4.18,;20.9,-1.85,;11.28,-6.77,;11.91,-8.17,;11.14,-9.51,;11.91,-10.83,;11.15,-12.17,;9.6,-12.18,;8.84,-13.5,;7.31,-13.51,;6.54,-12.17,;7.31,-10.84,;8.84,-10.84,;9.6,-9.51,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32+,33-/m1/s1
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 2.97E+3n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells

J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))		BDBM50191565
PNG
((S)-2-acetamido-N-((R)-1-((2R,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:14.14,4.3,wD:28.31,26.38,(8.94,3.78,;10.28,3.01,;10.28,1.47,;11.61,3.78,;12.95,3.01,;14.28,3.78,;14.28,5.32,;13.02,6.23,;13.5,7.69,;15.04,7.7,;15.51,6.23,;12.95,1.47,;14.28,.7,;11.61,.7,;11.62,-.84,;10.28,-1.61,;8.95,-.84,;7.61,-1.61,;6.27,-.84,;6.28,.7,;7.6,1.47,;8.94,.71,;12.95,-1.61,;14.28,-.84,;12.95,-3.15,;11.7,-4.06,;12.18,-5.52,;13.72,-5.52,;14.2,-4.05,;15.54,-3.3,;16.86,-4.1,;18.21,-3.35,;19.53,-4.14,;20.88,-3.39,;22.2,-4.18,;20.9,-1.85,;11.28,-6.77,;11.91,-8.17,;11.14,-9.51,;11.91,-10.83,;11.15,-12.17,;9.6,-12.18,;8.84,-13.5,;7.31,-13.51,;6.54,-12.17,;7.31,-10.84,;8.84,-10.84,;9.6,-9.51,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32+,33-/m1/s1
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n/an/an/an/a 1.13E+3n/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human MC3R transfected in HEK293 cells

J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))		BDBM50191565
PNG
((S)-2-acetamido-N-((R)-1-((2R,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:14.14,4.3,wD:28.31,26.38,(8.94,3.78,;10.28,3.01,;10.28,1.47,;11.61,3.78,;12.95,3.01,;14.28,3.78,;14.28,5.32,;13.02,6.23,;13.5,7.69,;15.04,7.7,;15.51,6.23,;12.95,1.47,;14.28,.7,;11.61,.7,;11.62,-.84,;10.28,-1.61,;8.95,-.84,;7.61,-1.61,;6.27,-.84,;6.28,.7,;7.6,1.47,;8.94,.71,;12.95,-1.61,;14.28,-.84,;12.95,-3.15,;11.7,-4.06,;12.18,-5.52,;13.72,-5.52,;14.2,-4.05,;15.54,-3.3,;16.86,-4.1,;18.21,-3.35,;19.53,-4.14,;20.88,-3.39,;22.2,-4.18,;20.9,-1.85,;11.28,-6.77,;11.91,-8.17,;11.14,-9.51,;11.91,-10.83,;11.15,-12.17,;9.6,-12.18,;8.84,-13.5,;7.31,-13.51,;6.54,-12.17,;7.31,-10.84,;8.84,-10.84,;9.6,-9.51,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32+,33-/m1/s1
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n/an/an/an/a 1.22E+3n/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human MC1R transfected in HEK293 cells

J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50191565
PNG
((S)-2-acetamido-N-((R)-1-((2R,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1 |wU:14.14,4.3,wD:28.31,26.38,(8.94,3.78,;10.28,3.01,;10.28,1.47,;11.61,3.78,;12.95,3.01,;14.28,3.78,;14.28,5.32,;13.02,6.23,;13.5,7.69,;15.04,7.7,;15.51,6.23,;12.95,1.47,;14.28,.7,;11.61,.7,;11.62,-.84,;10.28,-1.61,;8.95,-.84,;7.61,-1.61,;6.27,-.84,;6.28,.7,;7.6,1.47,;8.94,.71,;12.95,-1.61,;14.28,-.84,;12.95,-3.15,;11.7,-4.06,;12.18,-5.52,;13.72,-5.52,;14.2,-4.05,;15.54,-3.3,;16.86,-4.1,;18.21,-3.35,;19.53,-4.14,;20.88,-3.39,;22.2,-4.18,;20.9,-1.85,;11.28,-6.77,;11.91,-8.17,;11.14,-9.51,;11.91,-10.83,;11.15,-12.17,;9.6,-12.18,;8.84,-13.5,;7.31,-13.51,;6.54,-12.17,;7.31,-10.84,;8.84,-10.84,;9.6,-9.51,)|
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32+,33-/m1/s1
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n/an/an/an/a 9n/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human MC4R transfected in HEK293 cells

J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair