BDBM50203787 (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-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide::CHEMBL373676

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](C)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=UMSIZFUNADNSPB-LFEQNSLFSA-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 = 50203787   

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))	BDBM50203787 ((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](C)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:4.4,58.62,69.72,84.88,36.37,12.13,103.107,wD:63.66,24.24,92.96,16.16,44.45,(-9.93,-20.42,;-9.9,-21.96,;-11.22,-22.75,;-8.55,-22.7,;-8.55,-24.26,;-9.88,-25.03,;-7.21,-25.03,;-7.21,-26.57,;-5.88,-24.27,;-5.4,-22.81,;-3.86,-22.81,;-3.39,-24.27,;-4.64,-25.18,;-4.64,-26.72,;-5.98,-27.49,;-3.31,-27.49,;-3.31,-29.03,;-4.65,-29.8,;-4.65,-31.34,;-3.32,-32.11,;-5.98,-32.11,;-1.98,-29.8,;-1.98,-31.34,;-.64,-29.03,;.69,-29.8,;.69,-31.34,;2.02,-32.12,;2.01,-33.65,;3.34,-34.42,;4.68,-33.65,;6.01,-34.42,;4.68,-32.11,;3.35,-31.35,;2.02,-29.04,;2.02,-27.5,;3.36,-29.81,;4.69,-29.04,;4.69,-27.5,;6.03,-26.73,;7.36,-27.5,;6.03,-25.19,;6.02,-29.81,;6.02,-31.35,;7.36,-29.04,;8.69,-29.81,;8.69,-31.35,;10.02,-32.12,;11.27,-31.13,;12.51,-32.12,;12.03,-33.59,;12.79,-34.91,;12.03,-36.23,;10.49,-36.23,;9.73,-34.9,;10.5,-33.58,;10.03,-29.04,;10.03,-27.5,;11.36,-29.82,;12.69,-29.05,;12.69,-27.51,;14.03,-29.82,;14.02,-31.36,;15.36,-29.05,;16.69,-29.82,;16.69,-31.36,;18.02,-32.13,;18.03,-29.05,;18.03,-27.51,;19.36,-29.82,;20.69,-29.06,;20.7,-27.52,;22.03,-26.75,;23.36,-27.52,;24.7,-26.76,;24.7,-25.21,;23.36,-24.44,;22.03,-25.21,;22.03,-29.83,;22.03,-31.37,;23.36,-29.06,;24.7,-29.83,;26.03,-29.06,;26.03,-27.52,;27.36,-29.83,;28.7,-29.06,;28.7,-27.52,;30.03,-26.76,;30.03,-25.22,;31.37,-27.53,;30.03,-29.84,;30.03,-31.38,;31.36,-29.07,;32.7,-29.84,;32.7,-31.38,;34.03,-32.15,;34.03,-33.69,;35.36,-34.46,;35.36,-36,;36.69,-36.77,;34.02,-36.77,;34.03,-29.07,;34.03,-27.53,;35.36,-29.84,;36.7,-29.07,;36.7,-27.53,;38.04,-26.76,;39.36,-27.54,;40.7,-26.78,;40.7,-25.24,;39.36,-24.46,;38.03,-25.24,;38.03,-29.84,;39.37,-29.08,;38.03,-31.38,)| Show InChI InChI=1S/C77H106N20O17/c1-41(2)30-50(78)76(114)97-29-15-23-61(97)75(113)95-59(37-63(80)101)73(111)92-56(34-46-24-26-48(99)27-25-46)71(109)94-58(36-62(79)100)72(110)93-57(35-47-38-85-51-21-13-12-20-49(47)51)69(107)87-43(5)66(104)96-60(40-98)74(112)91-55(33-45-18-10-7-11-19-45)67(105)86-39-64(102)88-54(31-42(3)4)70(108)89-52(22-14-28-84-77(82)83)68(106)90-53(65(81)103)32-44-16-8-6-9-17-44/h6-13,16-21,24-27,38,41-43,50,52-61,85,98-99H,14-15,22-23,28-37,39-40,78H2,1-5H3,(H2,79,100)(H2,80,101)(H2,81,103)(H,86,105)(H,87,107)(H,88,102)(H,89,108)(H,90,106)(H,91,112)(H,92,111)(H,93,110)(H,94,109)(H,95,113)(H,96,104)(H4,82,83,84)/t43-,50-,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	33.4	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))	BDBM50203787 ((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](C)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:4.4,58.62,69.72,84.88,36.37,12.13,103.107,wD:63.66,24.24,92.96,16.16,44.45,(-9.93,-20.42,;-9.9,-21.96,;-11.22,-22.75,;-8.55,-22.7,;-8.55,-24.26,;-9.88,-25.03,;-7.21,-25.03,;-7.21,-26.57,;-5.88,-24.27,;-5.4,-22.81,;-3.86,-22.81,;-3.39,-24.27,;-4.64,-25.18,;-4.64,-26.72,;-5.98,-27.49,;-3.31,-27.49,;-3.31,-29.03,;-4.65,-29.8,;-4.65,-31.34,;-3.32,-32.11,;-5.98,-32.11,;-1.98,-29.8,;-1.98,-31.34,;-.64,-29.03,;.69,-29.8,;.69,-31.34,;2.02,-32.12,;2.01,-33.65,;3.34,-34.42,;4.68,-33.65,;6.01,-34.42,;4.68,-32.11,;3.35,-31.35,;2.02,-29.04,;2.02,-27.5,;3.36,-29.81,;4.69,-29.04,;4.69,-27.5,;6.03,-26.73,;7.36,-27.5,;6.03,-25.19,;6.02,-29.81,;6.02,-31.35,;7.36,-29.04,;8.69,-29.81,;8.69,-31.35,;10.02,-32.12,;11.27,-31.13,;12.51,-32.12,;12.03,-33.59,;12.79,-34.91,;12.03,-36.23,;10.49,-36.23,;9.73,-34.9,;10.5,-33.58,;10.03,-29.04,;10.03,-27.5,;11.36,-29.82,;12.69,-29.05,;12.69,-27.51,;14.03,-29.82,;14.02,-31.36,;15.36,-29.05,;16.69,-29.82,;16.69,-31.36,;18.02,-32.13,;18.03,-29.05,;18.03,-27.51,;19.36,-29.82,;20.69,-29.06,;20.7,-27.52,;22.03,-26.75,;23.36,-27.52,;24.7,-26.76,;24.7,-25.21,;23.36,-24.44,;22.03,-25.21,;22.03,-29.83,;22.03,-31.37,;23.36,-29.06,;24.7,-29.83,;26.03,-29.06,;26.03,-27.52,;27.36,-29.83,;28.7,-29.06,;28.7,-27.52,;30.03,-26.76,;30.03,-25.22,;31.37,-27.53,;30.03,-29.84,;30.03,-31.38,;31.36,-29.07,;32.7,-29.84,;32.7,-31.38,;34.03,-32.15,;34.03,-33.69,;35.36,-34.46,;35.36,-36,;36.69,-36.77,;34.02,-36.77,;34.03,-29.07,;34.03,-27.53,;35.36,-29.84,;36.7,-29.07,;36.7,-27.53,;38.04,-26.76,;39.36,-27.54,;40.7,-26.78,;40.7,-25.24,;39.36,-24.46,;38.03,-25.24,;38.03,-29.84,;39.37,-29.08,;38.03,-31.38,)| Show InChI InChI=1S/C77H106N20O17/c1-41(2)30-50(78)76(114)97-29-15-23-61(97)75(113)95-59(37-63(80)101)73(111)92-56(34-46-24-26-48(99)27-25-46)71(109)94-58(36-62(79)100)72(110)93-57(35-47-38-85-51-21-13-12-20-49(47)51)69(107)87-43(5)66(104)96-60(40-98)74(112)91-55(33-45-18-10-7-11-19-45)67(105)86-39-64(102)88-54(31-42(3)4)70(108)89-52(22-14-28-84-77(82)83)68(106)90-53(65(81)103)32-44-16-8-6-9-17-44/h6-13,16-21,24-27,38,41-43,50,52-61,85,98-99H,14-15,22-23,28-37,39-40,78H2,1-5H3,(H2,79,100)(H2,80,101)(H2,81,103)(H,86,105)(H,87,107)(H,88,102)(H,89,108)(H,90,106)(H,91,112)(H,92,111)(H,93,110)(H,94,109)(H,95,113)(H,96,104)(H4,82,83,84)/t43-,50-,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	39.5	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