BDBM50203810 (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}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide::CHEMBL375450

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](C)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=OIVCTXFJARLEEY-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 = 50203810   

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))	BDBM50203810 ((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](C)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:55.58,4.4,69.72,84.88,12.13,36.38,103.107,wD:63.66,24.24,92.96,41.42,16.16,(-6.31,-18.18,;-6.29,-19.72,;-7.61,-20.51,;-4.94,-20.46,;-4.94,-22.02,;-6.27,-22.79,;-3.6,-22.79,;-3.6,-24.33,;-2.27,-22.02,;-1.79,-20.56,;-.25,-20.57,;.22,-22.03,;-1.03,-22.94,;-1.03,-24.48,;-2.37,-25.25,;.3,-25.25,;.3,-26.79,;-1.04,-27.56,;-1.04,-29.1,;.3,-29.87,;-2.37,-29.87,;1.63,-27.56,;1.63,-29.1,;2.97,-26.79,;4.3,-27.56,;4.3,-29.1,;5.63,-29.87,;5.62,-31.41,;6.95,-32.18,;8.29,-31.41,;9.62,-32.18,;8.29,-29.87,;6.96,-29.11,;5.63,-26.79,;5.64,-25.25,;6.97,-27.57,;8.3,-26.8,;8.3,-25.26,;9.63,-27.57,;9.63,-29.11,;10.97,-26.8,;12.3,-27.57,;12.3,-29.11,;13.63,-29.88,;14.88,-28.89,;16.12,-29.88,;15.64,-31.35,;16.4,-32.67,;15.64,-33.99,;14.1,-33.99,;13.34,-32.66,;14.11,-31.34,;13.64,-26.8,;13.64,-25.26,;14.97,-27.57,;16.3,-26.81,;16.3,-25.27,;17.64,-24.5,;18.97,-25.27,;17.64,-22.96,;17.64,-27.58,;17.63,-29.12,;18.97,-26.81,;20.3,-27.58,;20.3,-29.12,;21.63,-29.89,;21.64,-26.81,;21.64,-25.27,;22.97,-27.58,;24.31,-26.81,;24.31,-25.27,;25.64,-24.51,;26.97,-25.28,;28.31,-24.51,;28.31,-22.97,;26.97,-22.2,;25.64,-22.97,;25.64,-27.59,;25.64,-29.13,;26.97,-26.82,;28.31,-27.59,;29.64,-26.82,;29.64,-25.28,;30.97,-27.59,;32.31,-26.82,;32.31,-25.28,;33.64,-24.51,;33.65,-22.97,;34.98,-25.28,;33.64,-27.59,;33.64,-29.13,;34.97,-26.82,;36.31,-27.6,;36.31,-29.14,;37.64,-29.91,;37.64,-31.45,;38.97,-32.22,;38.97,-33.76,;40.3,-34.53,;37.63,-34.53,;37.64,-26.83,;37.64,-25.29,;38.98,-27.6,;40.31,-26.83,;40.31,-25.29,;41.65,-24.52,;42.97,-25.3,;44.31,-24.54,;44.31,-22.99,;42.97,-22.22,;41.64,-22.99,;41.64,-27.6,;42.98,-26.83,;41.64,-29.14,)| 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)72(110)93-56(34-46-24-26-48(99)27-25-46)69(107)87-43(5)66(104)91-57(35-47-38-85-51-21-13-12-20-49(47)51)71(109)94-58(36-62(79)100)73(111)96-60(40-98)74(112)92-55(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,91,104)(H,92,112)(H,93,110)(H,94,109)(H,95,113)(H,96,111)(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	21.1	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))	BDBM50203810 ((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](C)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:55.58,4.4,69.72,84.88,12.13,36.38,103.107,wD:63.66,24.24,92.96,41.42,16.16,(-6.31,-18.18,;-6.29,-19.72,;-7.61,-20.51,;-4.94,-20.46,;-4.94,-22.02,;-6.27,-22.79,;-3.6,-22.79,;-3.6,-24.33,;-2.27,-22.02,;-1.79,-20.56,;-.25,-20.57,;.22,-22.03,;-1.03,-22.94,;-1.03,-24.48,;-2.37,-25.25,;.3,-25.25,;.3,-26.79,;-1.04,-27.56,;-1.04,-29.1,;.3,-29.87,;-2.37,-29.87,;1.63,-27.56,;1.63,-29.1,;2.97,-26.79,;4.3,-27.56,;4.3,-29.1,;5.63,-29.87,;5.62,-31.41,;6.95,-32.18,;8.29,-31.41,;9.62,-32.18,;8.29,-29.87,;6.96,-29.11,;5.63,-26.79,;5.64,-25.25,;6.97,-27.57,;8.3,-26.8,;8.3,-25.26,;9.63,-27.57,;9.63,-29.11,;10.97,-26.8,;12.3,-27.57,;12.3,-29.11,;13.63,-29.88,;14.88,-28.89,;16.12,-29.88,;15.64,-31.35,;16.4,-32.67,;15.64,-33.99,;14.1,-33.99,;13.34,-32.66,;14.11,-31.34,;13.64,-26.8,;13.64,-25.26,;14.97,-27.57,;16.3,-26.81,;16.3,-25.27,;17.64,-24.5,;18.97,-25.27,;17.64,-22.96,;17.64,-27.58,;17.63,-29.12,;18.97,-26.81,;20.3,-27.58,;20.3,-29.12,;21.63,-29.89,;21.64,-26.81,;21.64,-25.27,;22.97,-27.58,;24.31,-26.81,;24.31,-25.27,;25.64,-24.51,;26.97,-25.28,;28.31,-24.51,;28.31,-22.97,;26.97,-22.2,;25.64,-22.97,;25.64,-27.59,;25.64,-29.13,;26.97,-26.82,;28.31,-27.59,;29.64,-26.82,;29.64,-25.28,;30.97,-27.59,;32.31,-26.82,;32.31,-25.28,;33.64,-24.51,;33.65,-22.97,;34.98,-25.28,;33.64,-27.59,;33.64,-29.13,;34.97,-26.82,;36.31,-27.6,;36.31,-29.14,;37.64,-29.91,;37.64,-31.45,;38.97,-32.22,;38.97,-33.76,;40.3,-34.53,;37.63,-34.53,;37.64,-26.83,;37.64,-25.29,;38.98,-27.6,;40.31,-26.83,;40.31,-25.29,;41.65,-24.52,;42.97,-25.3,;44.31,-24.54,;44.31,-22.99,;42.97,-22.22,;41.64,-22.99,;41.64,-27.6,;42.98,-26.83,;41.64,-29.14,)| 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)72(110)93-56(34-46-24-26-48(99)27-25-46)69(107)87-43(5)66(104)91-57(35-47-38-85-51-21-13-12-20-49(47)51)71(109)94-58(36-62(79)100)73(111)96-60(40-98)74(112)92-55(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,91,104)(H,92,112)(H,93,110)(H,94,109)(H,95,113)(H,96,111)(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	30.3	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