BDBM50203792 (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)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]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::CHEMBL414811

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)N[C@@H](CC(C)C)C(=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=VBZWHVKGYGUTMS-WMUCSEKPSA-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 = 50203792   

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))	BDBM50203792 ((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)N[C@@H](CC(C)C)C(=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:58.61,4.4,72.75,91.95,36.37,12.13,110.114,wD:66.69,24.24,83.87,99.103,16.16,44.45,(-5.65,-20.93,;-5.62,-22.47,;-6.94,-23.26,;-4.27,-23.22,;-4.27,-24.78,;-5.6,-25.55,;-2.93,-25.55,;-2.93,-27.09,;-1.6,-24.78,;-1.12,-23.32,;.41,-23.32,;.89,-24.78,;-.36,-25.69,;-.36,-27.23,;-1.7,-28,;.97,-28,;.97,-29.54,;-.36,-30.31,;-.36,-31.85,;.97,-32.62,;-1.7,-32.62,;2.3,-30.32,;2.3,-31.86,;3.64,-29.55,;4.97,-30.32,;4.97,-31.86,;6.3,-32.63,;6.3,-34.17,;7.62,-34.94,;8.97,-34.17,;10.3,-34.94,;8.96,-32.62,;7.64,-31.86,;6.31,-29.55,;6.31,-28.01,;7.64,-30.32,;8.97,-29.55,;8.97,-28.01,;10.31,-27.24,;11.64,-28.02,;10.31,-25.7,;10.31,-30.33,;10.3,-31.87,;11.64,-29.56,;12.98,-30.33,;12.97,-31.87,;14.3,-32.64,;15.56,-31.64,;16.79,-32.64,;16.31,-34.1,;17.07,-35.42,;16.31,-36.75,;14.77,-36.75,;14.01,-35.41,;14.78,-34.1,;14.31,-29.56,;14.31,-28.02,;15.64,-30.33,;16.98,-29.56,;16.98,-28.02,;18.31,-27.25,;19.65,-28.03,;18.31,-25.71,;18.3,-30.33,;18.3,-31.87,;19.64,-29.57,;20.97,-30.34,;20.97,-31.88,;22.31,-32.65,;22.31,-29.57,;22.31,-28.03,;23.64,-30.34,;24.97,-29.57,;24.98,-28.03,;26.31,-27.26,;27.64,-28.03,;28.98,-27.26,;28.98,-25.72,;27.63,-24.95,;26.31,-25.72,;26.31,-30.34,;26.31,-31.88,;27.64,-29.58,;28.98,-30.34,;28.98,-31.88,;30.32,-32.64,;30.32,-34.18,;31.65,-31.87,;30.31,-29.57,;30.31,-28.03,;31.64,-30.34,;32.98,-29.57,;32.98,-28.03,;34.31,-27.26,;34.31,-25.72,;35.65,-28.04,;34.31,-30.34,;34.31,-31.88,;35.65,-29.58,;36.98,-30.35,;36.98,-31.89,;38.31,-32.66,;38.31,-34.2,;39.64,-34.97,;39.64,-36.51,;40.97,-37.28,;38.31,-37.28,;38.32,-29.58,;38.32,-28.04,;39.65,-30.35,;40.98,-29.58,;40.98,-28.04,;42.32,-27.27,;43.64,-28.06,;44.98,-27.29,;44.99,-25.75,;43.64,-24.98,;42.31,-25.75,;42.32,-30.35,;43.65,-29.59,;42.31,-31.89,)| Show InChI InChI=1S/C82H115N21O18/c1-43(2)31-52(83)81(121)103-30-16-24-65(103)80(120)101-63(40-68(86)108)77(117)96-59(36-48-25-27-50(105)28-26-48)74(114)99-61(38-66(84)106)76(116)98-60(37-49-41-91-53-22-14-13-21-51(49)53)75(115)100-62(39-67(85)107)78(118)102-64(42-104)79(119)97-58(35-47-19-11-8-12-20-47)73(113)95-57(33-45(5)6)72(112)94-56(32-44(3)4)71(111)92-54(23-15-29-90-82(88)89)70(110)93-55(69(87)109)34-46-17-9-7-10-18-46/h7-14,17-22,25-28,41,43-45,52,54-65,91,104-105H,15-16,23-24,29-40,42,83H2,1-6H3,(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H,92,111)(H,93,110)(H,94,112)(H,95,113)(H,96,117)(H,97,119)(H,98,116)(H,99,114)(H,100,115)(H,101,120)(H,102,118)(H4,88,89,90)/t52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	775	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))	BDBM50203792 ((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)N[C@@H](CC(C)C)C(=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:58.61,4.4,72.75,91.95,36.37,12.13,110.114,wD:66.69,24.24,83.87,99.103,16.16,44.45,(-5.65,-20.93,;-5.62,-22.47,;-6.94,-23.26,;-4.27,-23.22,;-4.27,-24.78,;-5.6,-25.55,;-2.93,-25.55,;-2.93,-27.09,;-1.6,-24.78,;-1.12,-23.32,;.41,-23.32,;.89,-24.78,;-.36,-25.69,;-.36,-27.23,;-1.7,-28,;.97,-28,;.97,-29.54,;-.36,-30.31,;-.36,-31.85,;.97,-32.62,;-1.7,-32.62,;2.3,-30.32,;2.3,-31.86,;3.64,-29.55,;4.97,-30.32,;4.97,-31.86,;6.3,-32.63,;6.3,-34.17,;7.62,-34.94,;8.97,-34.17,;10.3,-34.94,;8.96,-32.62,;7.64,-31.86,;6.31,-29.55,;6.31,-28.01,;7.64,-30.32,;8.97,-29.55,;8.97,-28.01,;10.31,-27.24,;11.64,-28.02,;10.31,-25.7,;10.31,-30.33,;10.3,-31.87,;11.64,-29.56,;12.98,-30.33,;12.97,-31.87,;14.3,-32.64,;15.56,-31.64,;16.79,-32.64,;16.31,-34.1,;17.07,-35.42,;16.31,-36.75,;14.77,-36.75,;14.01,-35.41,;14.78,-34.1,;14.31,-29.56,;14.31,-28.02,;15.64,-30.33,;16.98,-29.56,;16.98,-28.02,;18.31,-27.25,;19.65,-28.03,;18.31,-25.71,;18.3,-30.33,;18.3,-31.87,;19.64,-29.57,;20.97,-30.34,;20.97,-31.88,;22.31,-32.65,;22.31,-29.57,;22.31,-28.03,;23.64,-30.34,;24.97,-29.57,;24.98,-28.03,;26.31,-27.26,;27.64,-28.03,;28.98,-27.26,;28.98,-25.72,;27.63,-24.95,;26.31,-25.72,;26.31,-30.34,;26.31,-31.88,;27.64,-29.58,;28.98,-30.34,;28.98,-31.88,;30.32,-32.64,;30.32,-34.18,;31.65,-31.87,;30.31,-29.57,;30.31,-28.03,;31.64,-30.34,;32.98,-29.57,;32.98,-28.03,;34.31,-27.26,;34.31,-25.72,;35.65,-28.04,;34.31,-30.34,;34.31,-31.88,;35.65,-29.58,;36.98,-30.35,;36.98,-31.89,;38.31,-32.66,;38.31,-34.2,;39.64,-34.97,;39.64,-36.51,;40.97,-37.28,;38.31,-37.28,;38.32,-29.58,;38.32,-28.04,;39.65,-30.35,;40.98,-29.58,;40.98,-28.04,;42.32,-27.27,;43.64,-28.06,;44.98,-27.29,;44.99,-25.75,;43.64,-24.98,;42.31,-25.75,;42.32,-30.35,;43.65,-29.59,;42.31,-31.89,)| Show InChI InChI=1S/C82H115N21O18/c1-43(2)31-52(83)81(121)103-30-16-24-65(103)80(120)101-63(40-68(86)108)77(117)96-59(36-48-25-27-50(105)28-26-48)74(114)99-61(38-66(84)106)76(116)98-60(37-49-41-91-53-22-14-13-21-51(49)53)75(115)100-62(39-67(85)107)78(118)102-64(42-104)79(119)97-58(35-47-19-11-8-12-20-47)73(113)95-57(33-45(5)6)72(112)94-56(32-44(3)4)71(111)92-54(23-15-29-90-82(88)89)70(110)93-55(69(87)109)34-46-17-9-7-10-18-46/h7-14,17-22,25-28,41,43-45,52,54-65,91,104-105H,15-16,23-24,29-40,42,83H2,1-6H3,(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H,92,111)(H,93,110)(H,94,112)(H,95,113)(H,96,117)(H,97,119)(H,98,116)(H,99,114)(H,100,115)(H,101,120)(H,102,118)(H4,88,89,90)/t52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/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	792	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