BDBM50203808 (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)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide::CHEMBL221141

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](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O

InChI Key: InChIKey=IAKGLILDXYGGRU-UKYSFRFLSA-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 = 50203808   

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))	BDBM50203808 ((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](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:4.4,72.76,81.84,36.37,12.13,100.103,58.61,wD:66.69,24.24,89.92,16.16,44.45,(-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,-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,;27.69,-23.95,;29.02,-23.18,;29.02,-21.64,;30.36,-20.87,;27.69,-20.87,;27.69,-28.57,;29.02,-27.8,;27.68,-30.11,)| Show InChI InChI=1S/C69H106N24O18/c1-33(2)23-40(70)67(111)93-22-10-15-51(93)66(110)91-49(29-54(73)98)63(107)87-45(25-36-16-18-38(95)19-17-36)60(104)89-47(27-52(71)96)62(106)88-46(26-37-30-81-41-12-7-6-11-39(37)41)61(105)90-48(28-53(72)97)64(108)92-50(32-94)65(109)83-35(5)57(101)82-31-55(99)84-44(24-34(3)4)59(103)86-43(14-9-21-80-69(77)78)58(102)85-42(56(74)100)13-8-20-79-68(75)76/h6-7,11-12,16-19,30,33-35,40,42-51,81,94-95H,8-10,13-15,20-29,31-32,70H2,1-5H3,(H2,71,96)(H2,72,97)(H2,73,98)(H2,74,100)(H,82,101)(H,83,109)(H,84,99)(H,85,102)(H,86,103)(H,87,107)(H,88,106)(H,89,104)(H,90,105)(H,91,110)(H,92,108)(H4,75,76,79)(H4,77,78,80)/t35-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/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))	BDBM50203808 ((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](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:4.4,72.76,81.84,36.37,12.13,100.103,58.61,wD:66.69,24.24,89.92,16.16,44.45,(-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,-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,;27.69,-23.95,;29.02,-23.18,;29.02,-21.64,;30.36,-20.87,;27.69,-20.87,;27.69,-28.57,;29.02,-27.8,;27.68,-30.11,)| Show InChI InChI=1S/C69H106N24O18/c1-33(2)23-40(70)67(111)93-22-10-15-51(93)66(110)91-49(29-54(73)98)63(107)87-45(25-36-16-18-38(95)19-17-36)60(104)89-47(27-52(71)96)62(106)88-46(26-37-30-81-41-12-7-6-11-39(37)41)61(105)90-48(28-53(72)97)64(108)92-50(32-94)65(109)83-35(5)57(101)82-31-55(99)84-44(24-34(3)4)59(103)86-43(14-9-21-80-69(77)78)58(102)85-42(56(74)100)13-8-20-79-68(75)76/h6-7,11-12,16-19,30,33-35,40,42-51,81,94-95H,8-10,13-15,20-29,31-32,70H2,1-5H3,(H2,71,96)(H2,72,97)(H2,73,98)(H2,74,100)(H,82,101)(H,83,109)(H,84,99)(H,85,102)(H,86,103)(H,87,107)(H,88,106)(H,89,104)(H,90,105)(H,91,110)(H,92,108)(H4,75,76,79)(H4,77,78,80)/t35-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/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