BDBM50203814 (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}ethyl]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::CHEMBL221761

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](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=CJNJKYYONPVPIG-IHKVJHDQSA-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 = 50203814   

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))	BDBM50203814 ((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](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:58.61,4.4,72.75,88.92,36.37,12.13,107.111,wD:66.69,24.24,96.100,16.16,44.45,83.88,(-10.05,-20.79,;-10.03,-22.33,;-11.35,-23.13,;-8.68,-23.08,;-8.68,-24.64,;-10.01,-25.41,;-7.34,-25.41,;-7.34,-26.95,;-6.01,-24.64,;-5.53,-23.18,;-3.99,-23.18,;-3.52,-24.65,;-4.77,-25.55,;-4.77,-27.09,;-6.11,-27.86,;-3.44,-27.87,;-3.44,-29.41,;-4.77,-30.17,;-4.78,-31.71,;-3.44,-32.49,;-6.11,-32.48,;-2.11,-30.18,;-2.11,-31.72,;-.77,-29.41,;.56,-30.18,;.56,-31.72,;1.89,-32.49,;1.88,-34.03,;3.22,-34.8,;4.55,-34.03,;5.89,-34.8,;4.55,-32.48,;3.23,-31.72,;1.89,-29.41,;1.9,-27.87,;3.23,-30.18,;4.56,-29.41,;4.56,-27.87,;5.9,-27.11,;7.23,-27.88,;5.9,-25.57,;5.89,-30.19,;5.89,-31.73,;7.23,-29.42,;8.56,-30.19,;8.56,-31.73,;9.89,-32.5,;11.14,-31.51,;12.38,-32.5,;11.9,-33.96,;12.66,-35.28,;11.9,-36.61,;10.36,-36.61,;9.6,-35.28,;10.37,-33.96,;9.9,-29.42,;9.9,-27.88,;11.23,-30.19,;12.56,-29.42,;12.57,-27.88,;13.9,-27.11,;15.23,-27.89,;13.9,-25.57,;13.9,-30.19,;13.9,-31.73,;15.23,-29.43,;16.56,-30.2,;16.56,-31.74,;15.23,-32.51,;17.9,-29.43,;17.9,-27.89,;19.23,-30.2,;20.57,-29.43,;20.57,-27.89,;21.9,-27.12,;23.23,-27.9,;24.57,-27.13,;24.57,-25.59,;23.23,-24.82,;21.9,-25.59,;21.9,-30.2,;21.9,-31.74,;23.23,-29.43,;24.57,-30.21,;24.56,-31.75,;25.9,-29.44,;25.9,-27.9,;27.23,-30.21,;28.57,-29.44,;28.57,-27.9,;29.9,-27.13,;29.91,-25.59,;31.24,-27.9,;29.9,-30.21,;29.9,-31.75,;31.24,-29.44,;32.57,-30.21,;32.57,-31.75,;33.9,-32.53,;33.9,-34.07,;35.23,-34.84,;35.23,-36.38,;36.56,-37.15,;33.9,-37.15,;33.9,-29.45,;33.91,-27.91,;35.24,-30.22,;36.57,-29.45,;36.57,-27.91,;37.91,-27.14,;39.24,-27.92,;40.57,-27.15,;40.57,-25.61,;39.23,-24.84,;37.9,-25.61,;37.9,-30.22,;39.24,-29.45,;37.9,-31.76,)| Show InChI InChI=1S/C79H109N21O18/c1-41(2)30-50(80)78(118)100-29-15-23-62(100)77(117)98-60(38-65(83)105)74(114)93-56(34-46-24-26-48(102)27-25-46)71(111)96-58(36-63(81)103)73(113)95-57(35-47-39-88-51-21-13-12-20-49(47)51)72(112)97-59(37-64(82)104)75(115)99-61(40-101)76(116)94-55(33-45-18-10-7-11-19-45)69(109)89-43(5)67(107)92-54(31-42(3)4)70(110)90-52(22-14-28-87-79(85)86)68(108)91-53(66(84)106)32-44-16-8-6-9-17-44/h6-13,16-21,24-27,39,41-43,50,52-62,88,101-102H,14-15,22-23,28-38,40,80H2,1-5H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,89,109)(H,90,110)(H,91,108)(H,92,107)(H,93,114)(H,94,116)(H,95,113)(H,96,111)(H,97,112)(H,98,117)(H,99,115)(H4,85,86,87)/t43-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	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))	BDBM50203814 ((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](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:58.61,4.4,72.75,88.92,36.37,12.13,107.111,wD:66.69,24.24,96.100,16.16,44.45,83.88,(-10.05,-20.79,;-10.03,-22.33,;-11.35,-23.13,;-8.68,-23.08,;-8.68,-24.64,;-10.01,-25.41,;-7.34,-25.41,;-7.34,-26.95,;-6.01,-24.64,;-5.53,-23.18,;-3.99,-23.18,;-3.52,-24.65,;-4.77,-25.55,;-4.77,-27.09,;-6.11,-27.86,;-3.44,-27.87,;-3.44,-29.41,;-4.77,-30.17,;-4.78,-31.71,;-3.44,-32.49,;-6.11,-32.48,;-2.11,-30.18,;-2.11,-31.72,;-.77,-29.41,;.56,-30.18,;.56,-31.72,;1.89,-32.49,;1.88,-34.03,;3.22,-34.8,;4.55,-34.03,;5.89,-34.8,;4.55,-32.48,;3.23,-31.72,;1.89,-29.41,;1.9,-27.87,;3.23,-30.18,;4.56,-29.41,;4.56,-27.87,;5.9,-27.11,;7.23,-27.88,;5.9,-25.57,;5.89,-30.19,;5.89,-31.73,;7.23,-29.42,;8.56,-30.19,;8.56,-31.73,;9.89,-32.5,;11.14,-31.51,;12.38,-32.5,;11.9,-33.96,;12.66,-35.28,;11.9,-36.61,;10.36,-36.61,;9.6,-35.28,;10.37,-33.96,;9.9,-29.42,;9.9,-27.88,;11.23,-30.19,;12.56,-29.42,;12.57,-27.88,;13.9,-27.11,;15.23,-27.89,;13.9,-25.57,;13.9,-30.19,;13.9,-31.73,;15.23,-29.43,;16.56,-30.2,;16.56,-31.74,;15.23,-32.51,;17.9,-29.43,;17.9,-27.89,;19.23,-30.2,;20.57,-29.43,;20.57,-27.89,;21.9,-27.12,;23.23,-27.9,;24.57,-27.13,;24.57,-25.59,;23.23,-24.82,;21.9,-25.59,;21.9,-30.2,;21.9,-31.74,;23.23,-29.43,;24.57,-30.21,;24.56,-31.75,;25.9,-29.44,;25.9,-27.9,;27.23,-30.21,;28.57,-29.44,;28.57,-27.9,;29.9,-27.13,;29.91,-25.59,;31.24,-27.9,;29.9,-30.21,;29.9,-31.75,;31.24,-29.44,;32.57,-30.21,;32.57,-31.75,;33.9,-32.53,;33.9,-34.07,;35.23,-34.84,;35.23,-36.38,;36.56,-37.15,;33.9,-37.15,;33.9,-29.45,;33.91,-27.91,;35.24,-30.22,;36.57,-29.45,;36.57,-27.91,;37.91,-27.14,;39.24,-27.92,;40.57,-27.15,;40.57,-25.61,;39.23,-24.84,;37.9,-25.61,;37.9,-30.22,;39.24,-29.45,;37.9,-31.76,)| Show InChI InChI=1S/C79H109N21O18/c1-41(2)30-50(80)78(118)100-29-15-23-62(100)77(117)98-60(38-65(83)105)74(114)93-56(34-46-24-26-48(102)27-25-46)71(111)96-58(36-63(81)103)73(113)95-57(35-47-39-88-51-21-13-12-20-49(47)51)72(112)97-59(37-64(82)104)75(115)99-61(40-101)76(116)94-55(33-45-18-10-7-11-19-45)69(109)89-43(5)67(107)92-54(31-42(3)4)70(110)90-52(22-14-28-87-79(85)86)68(108)91-53(66(84)106)32-44-16-8-6-9-17-44/h6-13,16-21,24-27,39,41-43,50,52-62,88,101-102H,14-15,22-23,28-38,40,80H2,1-5H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,89,109)(H,90,110)(H,91,108)(H,92,107)(H,93,114)(H,94,116)(H,95,113)(H,96,111)(H,97,112)(H,98,117)(H,99,115)(H4,85,86,87)/t43-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/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	22.2	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