BDBM50203815 (2S)-2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide::CHEMBL410741

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)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=WJYPPNGYVFWULF-ITPCREKFSA-N

Data: 1 KI  1 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 2 hits for monomerid = 50203815   

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))	BDBM50203815 ((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)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:109.114,86.92,90.95,58.61,4.4,72.75,36.37,12.13,wD:98.103,66.69,24.24,16.16,44.45,(-11.16,-13.88,;-11.13,-15.42,;-12.46,-16.2,;-9.78,-16.16,;-9.78,-17.72,;-11.11,-18.49,;-8.44,-18.49,;-8.44,-20.03,;-7.11,-17.72,;-6.63,-16.26,;-5.09,-16.27,;-4.62,-17.72,;-5.87,-18.63,;-5.87,-20.17,;-7.21,-20.94,;-4.54,-20.95,;-4.54,-22.49,;-5.87,-23.25,;-5.87,-24.79,;-4.54,-25.57,;-7.21,-25.56,;-3.21,-23.26,;-3.21,-24.8,;-1.87,-22.49,;-.54,-23.26,;-.54,-24.8,;.79,-25.57,;.79,-27.11,;2.11,-27.88,;3.46,-27.11,;4.79,-27.88,;3.45,-25.56,;2.13,-24.8,;.8,-22.49,;.8,-20.95,;2.13,-23.26,;3.46,-22.5,;3.46,-20.96,;4.8,-20.19,;6.13,-20.96,;4.8,-18.65,;4.8,-23.27,;4.79,-24.81,;6.13,-22.5,;7.47,-23.27,;7.46,-24.81,;8.79,-25.58,;10.05,-24.59,;11.28,-25.58,;10.8,-27.05,;11.56,-28.36,;10.8,-29.69,;9.26,-29.69,;8.5,-28.35,;9.27,-27.04,;8.8,-22.5,;8.8,-20.96,;10.13,-23.27,;11.47,-22.5,;11.47,-20.96,;12.8,-20.2,;14.14,-20.97,;12.8,-18.66,;12.79,-23.28,;12.79,-24.82,;14.13,-22.51,;15.46,-23.28,;15.46,-24.82,;16.8,-25.59,;16.8,-22.51,;16.81,-20.97,;18.13,-23.28,;19.46,-22.51,;19.47,-20.97,;18.6,-19.69,;19.27,-18.31,;18.4,-17.03,;16.87,-17.14,;16.2,-18.55,;17.07,-19.81,;20.8,-23.29,;20.8,-24.83,;22.13,-22.52,;22.57,-21.04,;24.11,-21.01,;24.61,-22.46,;23.39,-23.38,;23.39,-24.92,;22.06,-25.69,;24.72,-25.7,;26.06,-24.93,;26.06,-23.39,;27.39,-22.62,;27.39,-21.08,;28.73,-23.39,;27.39,-25.7,;27.39,-27.24,;28.73,-24.93,;30.06,-25.7,;30.06,-27.24,;31.39,-28.01,;31.39,-29.55,;32.72,-30.33,;32.72,-31.87,;34.05,-32.64,;31.39,-32.63,;31.4,-24.93,;31.4,-23.39,;32.73,-25.71,;34.06,-24.94,;34.06,-23.4,;35.4,-22.63,;36.72,-23.41,;38.06,-22.64,;38.06,-21.1,;36.72,-20.33,;35.39,-21.1,;35.39,-25.71,;36.73,-24.94,;35.39,-27.25,)| Show InChI InChI=1S/C81H111N21O18/c1-43(2)32-51(82)79(119)101-30-14-23-63(101)77(117)98-60(40-67(85)107)74(114)93-56(35-47-25-27-49(104)28-26-47)71(111)95-58(38-65(83)105)73(113)94-57(37-48-41-90-52-21-12-11-20-50(48)52)72(112)96-59(39-66(84)106)75(115)100-62(42-103)76(116)99-61(36-46-18-9-6-10-19-46)80(120)102-31-15-24-64(102)78(118)97-55(33-44(3)4)70(110)91-53(22-13-29-89-81(87)88)69(109)92-54(68(86)108)34-45-16-7-5-8-17-45/h5-12,16-21,25-28,41,43-44,51,53-64,90,103-104H,13-15,22-24,29-40,42,82H2,1-4H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H,91,110)(H,92,109)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,118)(H,98,117)(H,99,116)(H,100,115)(H4,87,88,89)/t51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	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))	BDBM50203815 ((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)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:109.114,86.92,90.95,58.61,4.4,72.75,36.37,12.13,wD:98.103,66.69,24.24,16.16,44.45,(-11.16,-13.88,;-11.13,-15.42,;-12.46,-16.2,;-9.78,-16.16,;-9.78,-17.72,;-11.11,-18.49,;-8.44,-18.49,;-8.44,-20.03,;-7.11,-17.72,;-6.63,-16.26,;-5.09,-16.27,;-4.62,-17.72,;-5.87,-18.63,;-5.87,-20.17,;-7.21,-20.94,;-4.54,-20.95,;-4.54,-22.49,;-5.87,-23.25,;-5.87,-24.79,;-4.54,-25.57,;-7.21,-25.56,;-3.21,-23.26,;-3.21,-24.8,;-1.87,-22.49,;-.54,-23.26,;-.54,-24.8,;.79,-25.57,;.79,-27.11,;2.11,-27.88,;3.46,-27.11,;4.79,-27.88,;3.45,-25.56,;2.13,-24.8,;.8,-22.49,;.8,-20.95,;2.13,-23.26,;3.46,-22.5,;3.46,-20.96,;4.8,-20.19,;6.13,-20.96,;4.8,-18.65,;4.8,-23.27,;4.79,-24.81,;6.13,-22.5,;7.47,-23.27,;7.46,-24.81,;8.79,-25.58,;10.05,-24.59,;11.28,-25.58,;10.8,-27.05,;11.56,-28.36,;10.8,-29.69,;9.26,-29.69,;8.5,-28.35,;9.27,-27.04,;8.8,-22.5,;8.8,-20.96,;10.13,-23.27,;11.47,-22.5,;11.47,-20.96,;12.8,-20.2,;14.14,-20.97,;12.8,-18.66,;12.79,-23.28,;12.79,-24.82,;14.13,-22.51,;15.46,-23.28,;15.46,-24.82,;16.8,-25.59,;16.8,-22.51,;16.81,-20.97,;18.13,-23.28,;19.46,-22.51,;19.47,-20.97,;18.6,-19.69,;19.27,-18.31,;18.4,-17.03,;16.87,-17.14,;16.2,-18.55,;17.07,-19.81,;20.8,-23.29,;20.8,-24.83,;22.13,-22.52,;22.57,-21.04,;24.11,-21.01,;24.61,-22.46,;23.39,-23.38,;23.39,-24.92,;22.06,-25.69,;24.72,-25.7,;26.06,-24.93,;26.06,-23.39,;27.39,-22.62,;27.39,-21.08,;28.73,-23.39,;27.39,-25.7,;27.39,-27.24,;28.73,-24.93,;30.06,-25.7,;30.06,-27.24,;31.39,-28.01,;31.39,-29.55,;32.72,-30.33,;32.72,-31.87,;34.05,-32.64,;31.39,-32.63,;31.4,-24.93,;31.4,-23.39,;32.73,-25.71,;34.06,-24.94,;34.06,-23.4,;35.4,-22.63,;36.72,-23.41,;38.06,-22.64,;38.06,-21.1,;36.72,-20.33,;35.39,-21.1,;35.39,-25.71,;36.73,-24.94,;35.39,-27.25,)| Show InChI InChI=1S/C81H111N21O18/c1-43(2)32-51(82)79(119)101-30-14-23-63(101)77(117)98-60(40-67(85)107)74(114)93-56(35-47-25-27-49(104)28-26-47)71(111)95-58(38-65(83)105)73(113)94-57(37-48-41-90-52-21-12-11-20-50(48)52)72(112)96-59(39-66(84)106)75(115)100-62(42-103)76(116)99-61(36-46-18-9-6-10-19-46)80(120)102-31-15-24-64(102)78(118)97-55(33-44(3)4)70(110)91-53(22-13-29-89-81(87)88)69(109)92-54(68(86)108)34-45-16-7-5-8-17-45/h5-12,16-21,25-28,41,43-44,51,53-64,90,103-104H,13-15,22-24,29-40,42,82H2,1-4H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H,91,110)(H,92,109)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,118)(H,98,117)(H,99,116)(H,100,115)(H4,87,88,89)/t51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/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	1.00E+4	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