BDBM50203797 (2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide::CHEMBL414073

SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=WJCMEGKDEGZUHU-WOUDKVOTSA-N

Data: 2 KI  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 4 hits for monomerid = 50203797   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
G-protein Coupled Receptor 54 (Homo sapiens (Human))	BDBM50203797 ((2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]py...) Show SMILES CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:72.75,87.91,36.37,12.13,106.110,58.61,4.4,wD:66.69,24.24,95.99,16.16,44.45,(-4.64,-18.24,;-4.61,-19.78,;-5.93,-20.57,;-3.26,-20.52,;-3.26,-22.09,;-4.59,-22.86,;-1.92,-22.86,;-1.92,-24.4,;-.59,-22.09,;-.11,-20.63,;1.42,-20.63,;1.9,-22.09,;.65,-23,;.65,-24.54,;-.69,-25.31,;1.98,-25.31,;1.98,-26.85,;.65,-27.62,;.65,-29.16,;1.98,-29.93,;-.69,-29.93,;3.31,-27.62,;3.31,-29.16,;4.65,-26.85,;5.98,-27.62,;5.98,-29.16,;7.31,-29.94,;7.31,-31.47,;8.63,-32.24,;9.98,-31.47,;11.31,-32.24,;9.97,-29.93,;8.65,-29.17,;7.32,-26.86,;7.32,-25.32,;8.65,-27.63,;9.98,-26.86,;9.98,-25.32,;11.32,-24.55,;12.65,-25.32,;11.32,-23.01,;11.32,-27.63,;11.31,-29.17,;12.65,-26.86,;13.98,-27.63,;13.98,-29.17,;15.31,-29.94,;16.57,-28.95,;17.8,-29.94,;17.32,-31.41,;18.08,-32.72,;17.32,-34.05,;15.78,-34.05,;15.02,-32.72,;15.79,-31.4,;15.32,-26.86,;15.32,-25.32,;16.65,-27.64,;17.98,-26.87,;17.99,-25.33,;19.32,-24.56,;20.66,-25.33,;19.32,-23.02,;19.31,-27.64,;19.31,-29.18,;20.65,-26.87,;21.98,-27.64,;21.98,-29.18,;23.32,-29.95,;23.32,-26.87,;23.32,-25.33,;24.65,-27.65,;25.98,-26.88,;25.98,-25.34,;27.32,-24.57,;28.65,-25.34,;29.99,-24.57,;29.99,-23.03,;28.64,-22.26,;27.32,-23.03,;27.32,-27.65,;27.32,-29.19,;28.65,-26.88,;29.99,-27.64,;31.32,-26.87,;31.32,-25.33,;32.65,-27.65,;33.99,-26.88,;33.99,-25.34,;35.32,-24.57,;35.32,-23.03,;36.66,-25.34,;35.32,-27.65,;35.32,-29.19,;36.66,-26.88,;37.99,-27.65,;37.99,-29.19,;39.32,-29.96,;39.32,-31.5,;40.65,-32.28,;40.65,-33.82,;41.98,-34.59,;39.32,-34.58,;39.33,-26.88,;39.33,-25.34,;40.66,-27.66,;41.99,-26.89,;41.99,-25.35,;43.32,-24.58,;44.65,-25.35,;45.98,-24.58,;45.99,-23.04,;47.32,-22.27,;44.65,-22.27,;43.32,-23.04,;43.33,-27.66,;44.66,-26.89,;43.32,-29.2,)| Show InChI InChI=1S/C78H107N21O19/c1-40(2)28-49(79)77(118)99-27-11-17-61(99)76(117)97-59(36-64(82)105)73(114)93-55(32-44-20-24-47(102)25-21-44)70(111)95-57(34-62(80)103)72(113)94-56(33-45-37-87-50-15-9-8-14-48(45)50)71(112)96-58(35-63(81)104)74(115)98-60(39-100)75(116)92-54(31-42-12-6-5-7-13-42)67(108)88-38-65(106)89-53(29-41(3)4)69(110)90-51(16-10-26-86-78(84)85)68(109)91-52(66(83)107)30-43-18-22-46(101)23-19-43/h5-9,12-15,18-25,37,40-41,49,51-61,87,100-102H,10-11,16-17,26-36,38-39,79H2,1-4H3,(H2,80,103)(H2,81,104)(H2,82,105)(H2,83,107)(H,88,108)(H,89,106)(H,90,110)(H,91,109)(H,92,116)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,117)(H,98,115)(H4,84,85,86)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Health Science Center Curated by ChEMBL					Assay Description Displacement of [125]metastin from metastin receptor				J Med Chem 50: 462-71 (2007) Article DOI: 10.1021/jm0609824 BindingDB Entry DOI: 10.7270/Q2HT2P0K
					More data for this Ligand-Target Pair
G-protein Coupled Receptor 54 (Homo sapiens (Human))	BDBM50203797 ((2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]py...) Show SMILES CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:72.75,87.91,36.37,12.13,106.110,58.61,4.4,wD:66.69,24.24,95.99,16.16,44.45,(-4.64,-18.24,;-4.61,-19.78,;-5.93,-20.57,;-3.26,-20.52,;-3.26,-22.09,;-4.59,-22.86,;-1.92,-22.86,;-1.92,-24.4,;-.59,-22.09,;-.11,-20.63,;1.42,-20.63,;1.9,-22.09,;.65,-23,;.65,-24.54,;-.69,-25.31,;1.98,-25.31,;1.98,-26.85,;.65,-27.62,;.65,-29.16,;1.98,-29.93,;-.69,-29.93,;3.31,-27.62,;3.31,-29.16,;4.65,-26.85,;5.98,-27.62,;5.98,-29.16,;7.31,-29.94,;7.31,-31.47,;8.63,-32.24,;9.98,-31.47,;11.31,-32.24,;9.97,-29.93,;8.65,-29.17,;7.32,-26.86,;7.32,-25.32,;8.65,-27.63,;9.98,-26.86,;9.98,-25.32,;11.32,-24.55,;12.65,-25.32,;11.32,-23.01,;11.32,-27.63,;11.31,-29.17,;12.65,-26.86,;13.98,-27.63,;13.98,-29.17,;15.31,-29.94,;16.57,-28.95,;17.8,-29.94,;17.32,-31.41,;18.08,-32.72,;17.32,-34.05,;15.78,-34.05,;15.02,-32.72,;15.79,-31.4,;15.32,-26.86,;15.32,-25.32,;16.65,-27.64,;17.98,-26.87,;17.99,-25.33,;19.32,-24.56,;20.66,-25.33,;19.32,-23.02,;19.31,-27.64,;19.31,-29.18,;20.65,-26.87,;21.98,-27.64,;21.98,-29.18,;23.32,-29.95,;23.32,-26.87,;23.32,-25.33,;24.65,-27.65,;25.98,-26.88,;25.98,-25.34,;27.32,-24.57,;28.65,-25.34,;29.99,-24.57,;29.99,-23.03,;28.64,-22.26,;27.32,-23.03,;27.32,-27.65,;27.32,-29.19,;28.65,-26.88,;29.99,-27.64,;31.32,-26.87,;31.32,-25.33,;32.65,-27.65,;33.99,-26.88,;33.99,-25.34,;35.32,-24.57,;35.32,-23.03,;36.66,-25.34,;35.32,-27.65,;35.32,-29.19,;36.66,-26.88,;37.99,-27.65,;37.99,-29.19,;39.32,-29.96,;39.32,-31.5,;40.65,-32.28,;40.65,-33.82,;41.98,-34.59,;39.32,-34.58,;39.33,-26.88,;39.33,-25.34,;40.66,-27.66,;41.99,-26.89,;41.99,-25.35,;43.32,-24.58,;44.65,-25.35,;45.98,-24.58,;45.99,-23.04,;47.32,-22.27,;44.65,-22.27,;43.32,-23.04,;43.33,-27.66,;44.66,-26.89,;43.32,-29.2,)| Show InChI InChI=1S/C78H107N21O19/c1-40(2)28-49(79)77(118)99-27-11-17-61(99)76(117)97-59(36-64(82)105)73(114)93-55(32-44-20-24-47(102)25-21-44)70(111)95-57(34-62(80)103)72(113)94-56(33-45-37-87-50-15-9-8-14-48(45)50)71(112)96-58(35-63(81)104)74(115)98-60(39-100)75(116)92-54(31-42-12-6-5-7-13-42)67(108)88-38-65(106)89-53(29-41(3)4)69(110)90-51(16-10-26-86-78(84)85)68(109)91-52(66(83)107)30-43-18-22-46(101)23-19-43/h5-9,12-15,18-25,37,40-41,49,51-61,87,100-102H,10-11,16-17,26-36,38-39,79H2,1-4H3,(H2,80,103)(H2,81,104)(H2,82,105)(H2,83,107)(H,88,108)(H,89,106)(H,90,110)(H,91,109)(H,92,116)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,117)(H,98,115)(H4,84,85,86)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	80.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Health Science Center Curated by ChEMBL					Assay Description Displacement of [125]metastin from metastin receptor				J Med Chem 50: 462-71 (2007) Article DOI: 10.1021/jm0609824 BindingDB Entry DOI: 10.7270/Q2HT2P0K
					More data for this Ligand-Target Pair
G-protein Coupled Receptor 54 (Homo sapiens (Human))	BDBM50203797 ((2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]py...) Show SMILES CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:72.75,87.91,36.37,12.13,106.110,58.61,4.4,wD:66.69,24.24,95.99,16.16,44.45,(-4.64,-18.24,;-4.61,-19.78,;-5.93,-20.57,;-3.26,-20.52,;-3.26,-22.09,;-4.59,-22.86,;-1.92,-22.86,;-1.92,-24.4,;-.59,-22.09,;-.11,-20.63,;1.42,-20.63,;1.9,-22.09,;.65,-23,;.65,-24.54,;-.69,-25.31,;1.98,-25.31,;1.98,-26.85,;.65,-27.62,;.65,-29.16,;1.98,-29.93,;-.69,-29.93,;3.31,-27.62,;3.31,-29.16,;4.65,-26.85,;5.98,-27.62,;5.98,-29.16,;7.31,-29.94,;7.31,-31.47,;8.63,-32.24,;9.98,-31.47,;11.31,-32.24,;9.97,-29.93,;8.65,-29.17,;7.32,-26.86,;7.32,-25.32,;8.65,-27.63,;9.98,-26.86,;9.98,-25.32,;11.32,-24.55,;12.65,-25.32,;11.32,-23.01,;11.32,-27.63,;11.31,-29.17,;12.65,-26.86,;13.98,-27.63,;13.98,-29.17,;15.31,-29.94,;16.57,-28.95,;17.8,-29.94,;17.32,-31.41,;18.08,-32.72,;17.32,-34.05,;15.78,-34.05,;15.02,-32.72,;15.79,-31.4,;15.32,-26.86,;15.32,-25.32,;16.65,-27.64,;17.98,-26.87,;17.99,-25.33,;19.32,-24.56,;20.66,-25.33,;19.32,-23.02,;19.31,-27.64,;19.31,-29.18,;20.65,-26.87,;21.98,-27.64,;21.98,-29.18,;23.32,-29.95,;23.32,-26.87,;23.32,-25.33,;24.65,-27.65,;25.98,-26.88,;25.98,-25.34,;27.32,-24.57,;28.65,-25.34,;29.99,-24.57,;29.99,-23.03,;28.64,-22.26,;27.32,-23.03,;27.32,-27.65,;27.32,-29.19,;28.65,-26.88,;29.99,-27.64,;31.32,-26.87,;31.32,-25.33,;32.65,-27.65,;33.99,-26.88,;33.99,-25.34,;35.32,-24.57,;35.32,-23.03,;36.66,-25.34,;35.32,-27.65,;35.32,-29.19,;36.66,-26.88,;37.99,-27.65,;37.99,-29.19,;39.32,-29.96,;39.32,-31.5,;40.65,-32.28,;40.65,-33.82,;41.98,-34.59,;39.32,-34.58,;39.33,-26.88,;39.33,-25.34,;40.66,-27.66,;41.99,-26.89,;41.99,-25.35,;43.32,-24.58,;44.65,-25.35,;45.98,-24.58,;45.99,-23.04,;47.32,-22.27,;44.65,-22.27,;43.32,-23.04,;43.33,-27.66,;44.66,-26.89,;43.32,-29.2,)| Show InChI InChI=1S/C78H107N21O19/c1-40(2)28-49(79)77(118)99-27-11-17-61(99)76(117)97-59(36-64(82)105)73(114)93-55(32-44-20-24-47(102)25-21-44)70(111)95-57(34-62(80)103)72(113)94-56(33-45-37-87-50-15-9-8-14-48(45)50)71(112)96-58(35-63(81)104)74(115)98-60(39-100)75(116)92-54(31-42-12-6-5-7-13-42)67(108)88-38-65(106)89-53(29-41(3)4)69(110)90-51(16-10-26-86-78(84)85)68(109)91-52(66(83)107)30-43-18-22-46(101)23-19-43/h5-9,12-15,18-25,37,40-41,49,51-61,87,100-102H,10-11,16-17,26-36,38-39,79H2,1-4H3,(H2,80,103)(H2,81,104)(H2,82,105)(H2,83,107)(H,88,108)(H,89,106)(H,90,110)(H,91,109)(H,92,116)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,117)(H,98,115)(H4,84,85,86)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	393	n/a	n/a	n/a	n/a
University of Minnesota Health Science Center Curated by ChEMBL					Assay Description Activity at metastin receptor expressed in HEK293 cells by measuring calcium release				J Med Chem 50: 462-71 (2007) Article DOI: 10.1021/jm0609824 BindingDB Entry DOI: 10.7270/Q2HT2P0K
					More data for this Ligand-Target Pair
G-protein Coupled Receptor 54 (Homo sapiens (Human))	BDBM50203797 ((2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]py...) Show SMILES CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:72.75,87.91,36.37,12.13,106.110,58.61,4.4,wD:66.69,24.24,95.99,16.16,44.45,(-4.64,-18.24,;-4.61,-19.78,;-5.93,-20.57,;-3.26,-20.52,;-3.26,-22.09,;-4.59,-22.86,;-1.92,-22.86,;-1.92,-24.4,;-.59,-22.09,;-.11,-20.63,;1.42,-20.63,;1.9,-22.09,;.65,-23,;.65,-24.54,;-.69,-25.31,;1.98,-25.31,;1.98,-26.85,;.65,-27.62,;.65,-29.16,;1.98,-29.93,;-.69,-29.93,;3.31,-27.62,;3.31,-29.16,;4.65,-26.85,;5.98,-27.62,;5.98,-29.16,;7.31,-29.94,;7.31,-31.47,;8.63,-32.24,;9.98,-31.47,;11.31,-32.24,;9.97,-29.93,;8.65,-29.17,;7.32,-26.86,;7.32,-25.32,;8.65,-27.63,;9.98,-26.86,;9.98,-25.32,;11.32,-24.55,;12.65,-25.32,;11.32,-23.01,;11.32,-27.63,;11.31,-29.17,;12.65,-26.86,;13.98,-27.63,;13.98,-29.17,;15.31,-29.94,;16.57,-28.95,;17.8,-29.94,;17.32,-31.41,;18.08,-32.72,;17.32,-34.05,;15.78,-34.05,;15.02,-32.72,;15.79,-31.4,;15.32,-26.86,;15.32,-25.32,;16.65,-27.64,;17.98,-26.87,;17.99,-25.33,;19.32,-24.56,;20.66,-25.33,;19.32,-23.02,;19.31,-27.64,;19.31,-29.18,;20.65,-26.87,;21.98,-27.64,;21.98,-29.18,;23.32,-29.95,;23.32,-26.87,;23.32,-25.33,;24.65,-27.65,;25.98,-26.88,;25.98,-25.34,;27.32,-24.57,;28.65,-25.34,;29.99,-24.57,;29.99,-23.03,;28.64,-22.26,;27.32,-23.03,;27.32,-27.65,;27.32,-29.19,;28.65,-26.88,;29.99,-27.64,;31.32,-26.87,;31.32,-25.33,;32.65,-27.65,;33.99,-26.88,;33.99,-25.34,;35.32,-24.57,;35.32,-23.03,;36.66,-25.34,;35.32,-27.65,;35.32,-29.19,;36.66,-26.88,;37.99,-27.65,;37.99,-29.19,;39.32,-29.96,;39.32,-31.5,;40.65,-32.28,;40.65,-33.82,;41.98,-34.59,;39.32,-34.58,;39.33,-26.88,;39.33,-25.34,;40.66,-27.66,;41.99,-26.89,;41.99,-25.35,;43.32,-24.58,;44.65,-25.35,;45.98,-24.58,;45.99,-23.04,;47.32,-22.27,;44.65,-22.27,;43.32,-23.04,;43.33,-27.66,;44.66,-26.89,;43.32,-29.2,)| Show InChI InChI=1S/C78H107N21O19/c1-40(2)28-49(79)77(118)99-27-11-17-61(99)76(117)97-59(36-64(82)105)73(114)93-55(32-44-20-24-47(102)25-21-44)70(111)95-57(34-62(80)103)72(113)94-56(33-45-37-87-50-15-9-8-14-48(45)50)71(112)96-58(35-63(81)104)74(115)98-60(39-100)75(116)92-54(31-42-12-6-5-7-13-42)67(108)88-38-65(106)89-53(29-41(3)4)69(110)90-51(16-10-26-86-78(84)85)68(109)91-52(66(83)107)30-43-18-22-46(101)23-19-43/h5-9,12-15,18-25,37,40-41,49,51-61,87,100-102H,10-11,16-17,26-36,38-39,79H2,1-4H3,(H2,80,103)(H2,81,104)(H2,82,105)(H2,83,107)(H,88,108)(H,89,106)(H,90,110)(H,91,109)(H,92,116)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,117)(H,98,115)(H4,84,85,86)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	46.3	n/a	n/a	n/a	n/a
University of Minnesota Health Science Center Curated by ChEMBL					Assay Description Activity at metastin receptor expressed in HEK293 cells by measuring calcium release				J Med Chem 50: 462-71 (2007) Article DOI: 10.1021/jm0609824 BindingDB Entry DOI: 10.7270/Q2HT2P0K
					More data for this Ligand-Target Pair