BDBM50203800 (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-cyclohexylethyl]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::CHEMBL375395

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](CC1CCCCC1)C(N)=O

InChI Key: InChIKey=ZNTVLNWGCSOBOP-WOUDKVOTSA-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 = 50203800   

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))	BDBM50203800 ((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](CC1CCCCC1)C(N)=O |wU:4.4,72.75,87.91,36.37,12.13,106.110,58.61,wD:66.69,24.24,95.99,16.16,44.45,(-20.28,-19.15,;-20.26,-20.69,;-21.58,-21.47,;-18.91,-21.43,;-18.9,-22.99,;-20.24,-23.76,;-17.57,-23.76,;-17.57,-25.3,;-16.25,-22.99,;-15.77,-21.53,;-14.22,-21.54,;-13.74,-22.99,;-14.99,-23.9,;-14.99,-25.44,;-16.34,-26.21,;-13.67,-26.22,;-13.67,-27.76,;-15,-28.52,;-15,-30.06,;-13.68,-30.84,;-16.33,-30.83,;-12.34,-28.53,;-12.34,-30.07,;-10.99,-27.76,;-9.66,-28.53,;-9.66,-30.07,;-8.33,-30.84,;-8.33,-32.38,;-7.01,-33.15,;-5.66,-32.38,;-4.33,-33.15,;-5.67,-30.83,;-6.99,-30.07,;-8.32,-27.76,;-8.32,-26.22,;-6.99,-28.53,;-5.66,-27.77,;-5.66,-26.23,;-4.32,-25.46,;-2.99,-26.23,;-4.32,-23.92,;-4.32,-28.54,;-4.33,-30.08,;-2.99,-27.77,;-1.65,-28.54,;-1.66,-30.08,;-.33,-30.85,;.93,-29.86,;2.16,-30.85,;1.68,-32.32,;2.44,-33.63,;1.68,-34.96,;.14,-34.96,;-.62,-33.63,;.15,-32.31,;-.32,-27.77,;-.32,-26.23,;1.01,-28.54,;2.35,-27.77,;2.35,-26.23,;3.68,-25.47,;5.02,-26.24,;3.68,-23.93,;3.67,-28.55,;3.67,-30.09,;5.01,-27.78,;6.34,-28.55,;6.34,-30.09,;7.68,-30.86,;7.68,-27.78,;7.68,-26.24,;9.01,-28.55,;10.34,-27.78,;10.35,-26.24,;11.68,-25.48,;13.01,-26.24,;14.35,-25.48,;14.35,-23.93,;13.01,-23.16,;11.68,-23.94,;11.68,-28.56,;11.68,-30.1,;13.01,-27.79,;14.35,-28.55,;15.68,-27.78,;15.68,-26.24,;17.01,-28.55,;18.35,-27.78,;18.35,-26.24,;19.68,-25.48,;19.68,-23.94,;21.02,-26.25,;19.68,-28.56,;19.68,-30.1,;21.02,-27.79,;22.35,-28.56,;22.35,-30.1,;23.68,-30.87,;23.68,-32.41,;25.01,-33.18,;25.01,-34.72,;26.34,-35.49,;23.68,-35.49,;23.69,-27.79,;23.69,-26.25,;25.02,-28.56,;26.35,-27.79,;26.35,-26.25,;27.68,-25.49,;29.01,-26.26,;30.34,-25.49,;30.35,-23.95,;29.01,-23.18,;27.68,-23.95,;27.69,-28.57,;29.02,-27.8,;27.68,-30.11,)| Show InChI InChI=1S/C78H113N21O18/c1-41(2)29-49(79)77(117)99-28-14-22-61(99)76(116)97-59(37-64(82)104)73(113)93-55(33-45-23-25-47(101)26-24-45)70(110)95-57(35-62(80)102)72(112)94-56(34-46-38-87-50-20-12-11-19-48(46)50)71(111)96-58(36-63(81)103)74(114)98-60(40-100)75(115)92-54(32-44-17-9-6-10-18-44)67(107)88-39-65(105)89-53(30-42(3)4)69(109)90-51(21-13-27-86-78(84)85)68(108)91-52(66(83)106)31-43-15-7-5-8-16-43/h6,9-12,17-20,23-26,38,41-43,49,51-61,87,100-101H,5,7-8,13-16,21-22,27-37,39-40,79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,106)(H,88,107)(H,89,105)(H,90,109)(H,91,108)(H,92,115)(H,93,113)(H,94,112)(H,95,110)(H,96,111)(H,97,116)(H,98,114)(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	11.1	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))	BDBM50203800 ((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](CC1CCCCC1)C(N)=O |wU:4.4,72.75,87.91,36.37,12.13,106.110,58.61,wD:66.69,24.24,95.99,16.16,44.45,(-20.28,-19.15,;-20.26,-20.69,;-21.58,-21.47,;-18.91,-21.43,;-18.9,-22.99,;-20.24,-23.76,;-17.57,-23.76,;-17.57,-25.3,;-16.25,-22.99,;-15.77,-21.53,;-14.22,-21.54,;-13.74,-22.99,;-14.99,-23.9,;-14.99,-25.44,;-16.34,-26.21,;-13.67,-26.22,;-13.67,-27.76,;-15,-28.52,;-15,-30.06,;-13.68,-30.84,;-16.33,-30.83,;-12.34,-28.53,;-12.34,-30.07,;-10.99,-27.76,;-9.66,-28.53,;-9.66,-30.07,;-8.33,-30.84,;-8.33,-32.38,;-7.01,-33.15,;-5.66,-32.38,;-4.33,-33.15,;-5.67,-30.83,;-6.99,-30.07,;-8.32,-27.76,;-8.32,-26.22,;-6.99,-28.53,;-5.66,-27.77,;-5.66,-26.23,;-4.32,-25.46,;-2.99,-26.23,;-4.32,-23.92,;-4.32,-28.54,;-4.33,-30.08,;-2.99,-27.77,;-1.65,-28.54,;-1.66,-30.08,;-.33,-30.85,;.93,-29.86,;2.16,-30.85,;1.68,-32.32,;2.44,-33.63,;1.68,-34.96,;.14,-34.96,;-.62,-33.63,;.15,-32.31,;-.32,-27.77,;-.32,-26.23,;1.01,-28.54,;2.35,-27.77,;2.35,-26.23,;3.68,-25.47,;5.02,-26.24,;3.68,-23.93,;3.67,-28.55,;3.67,-30.09,;5.01,-27.78,;6.34,-28.55,;6.34,-30.09,;7.68,-30.86,;7.68,-27.78,;7.68,-26.24,;9.01,-28.55,;10.34,-27.78,;10.35,-26.24,;11.68,-25.48,;13.01,-26.24,;14.35,-25.48,;14.35,-23.93,;13.01,-23.16,;11.68,-23.94,;11.68,-28.56,;11.68,-30.1,;13.01,-27.79,;14.35,-28.55,;15.68,-27.78,;15.68,-26.24,;17.01,-28.55,;18.35,-27.78,;18.35,-26.24,;19.68,-25.48,;19.68,-23.94,;21.02,-26.25,;19.68,-28.56,;19.68,-30.1,;21.02,-27.79,;22.35,-28.56,;22.35,-30.1,;23.68,-30.87,;23.68,-32.41,;25.01,-33.18,;25.01,-34.72,;26.34,-35.49,;23.68,-35.49,;23.69,-27.79,;23.69,-26.25,;25.02,-28.56,;26.35,-27.79,;26.35,-26.25,;27.68,-25.49,;29.01,-26.26,;30.34,-25.49,;30.35,-23.95,;29.01,-23.18,;27.68,-23.95,;27.69,-28.57,;29.02,-27.8,;27.68,-30.11,)| Show InChI InChI=1S/C78H113N21O18/c1-41(2)29-49(79)77(117)99-28-14-22-61(99)76(116)97-59(37-64(82)104)73(113)93-55(33-45-23-25-47(101)26-24-45)70(110)95-57(35-62(80)102)72(112)94-56(34-46-38-87-50-20-12-11-19-48(46)50)71(111)96-58(36-63(81)103)74(114)98-60(40-100)75(115)92-54(32-44-17-9-6-10-18-44)67(107)88-39-65(105)89-53(30-42(3)4)69(109)90-51(21-13-27-86-78(84)85)68(108)91-52(66(83)106)31-43-15-7-5-8-16-43/h6,9-12,17-20,23-26,38,41-43,49,51-61,87,100-101H,5,7-8,13-16,21-22,27-37,39-40,79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,106)(H,88,107)(H,89,105)(H,90,109)(H,91,108)(H,92,115)(H,93,113)(H,94,112)(H,95,110)(H,96,111)(H,97,116)(H,98,114)(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	91.7	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