BDBM50203813 (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-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide::CHEMBL434382

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](Cc1c[nH]c2ccccc12)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=NAKNRCWYTOOCQK-LSMQFRSQSA-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 = 50203813   

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))	BDBM50203813 ((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](Cc1c[nH]c2ccccc12)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:58.61,4.4,72.75,90.95,36.37,12.13,109.114,wD:66.69,24.24,98.103,16.16,44.45,(-6.38,1.31,;-6.36,-.23,;-7.68,-1.02,;-5.01,-.97,;-5.01,-2.53,;-6.34,-3.3,;-3.67,-3.3,;-3.67,-4.84,;-2.34,-2.53,;-1.86,-1.07,;-.32,-1.08,;.15,-2.54,;-1.1,-3.45,;-1.1,-4.99,;-2.44,-5.76,;.23,-5.76,;.23,-7.3,;-1.1,-8.07,;-1.11,-9.61,;.23,-10.38,;-2.44,-10.38,;1.56,-8.07,;1.56,-9.61,;2.9,-7.3,;4.23,-8.07,;4.23,-9.61,;5.56,-10.38,;5.55,-11.92,;6.89,-12.69,;8.22,-11.92,;9.56,-12.69,;8.22,-10.38,;6.9,-9.62,;5.57,-7.3,;5.57,-5.76,;6.9,-8.08,;8.23,-7.31,;8.23,-5.77,;9.57,-5,;10.9,-5.77,;9.57,-3.46,;9.57,-8.08,;9.56,-9.62,;10.9,-7.31,;12.23,-8.08,;12.23,-9.62,;13.56,-10.39,;14.81,-9.4,;16.05,-10.39,;15.57,-11.86,;16.33,-13.18,;15.57,-14.5,;14.03,-14.5,;13.27,-13.17,;14.04,-11.85,;13.57,-7.31,;13.57,-5.77,;14.9,-8.08,;16.23,-7.32,;16.24,-5.78,;17.57,-5.01,;18.9,-5.78,;17.57,-3.47,;17.57,-8.09,;17.57,-9.63,;18.9,-7.32,;20.23,-8.09,;20.23,-9.63,;21.57,-10.4,;21.57,-7.32,;21.57,-5.78,;22.9,-8.09,;24.24,-7.32,;24.24,-5.78,;25.57,-5.02,;27.05,-5.45,;27.92,-4.18,;26.98,-2.97,;27.27,-1.46,;26.1,-.46,;24.65,-.98,;24.37,-2.48,;25.53,-3.47,;25.57,-8.1,;25.57,-9.64,;26.9,-7.33,;28.24,-8.1,;29.57,-7.33,;29.57,-5.79,;30.9,-8.1,;32.24,-7.33,;32.24,-5.79,;33.58,-5.02,;33.58,-3.48,;34.91,-5.8,;33.57,-8.1,;33.57,-9.64,;34.91,-7.34,;36.24,-8.11,;36.24,-9.65,;37.57,-10.42,;37.57,-11.96,;38.9,-12.73,;38.9,-14.27,;40.23,-15.04,;37.57,-15.04,;37.57,-7.34,;37.58,-5.8,;38.91,-8.11,;40.24,-7.34,;40.24,-5.8,;41.58,-5.03,;42.91,-5.81,;44.24,-5.05,;44.24,-3.5,;42.9,-2.73,;41.57,-3.5,;41.57,-8.11,;42.91,-7.34,;41.57,-9.65,)| Show InChI InChI=1S/C80H108N22O18/c1-41(2)28-50(81)79(120)102-27-13-21-63(102)78(119)100-61(36-66(84)107)75(116)95-56(31-44-22-24-47(104)25-23-44)72(113)98-59(34-64(82)105)74(115)97-58(33-46-38-90-52-19-11-9-17-49(46)52)73(114)99-60(35-65(83)106)76(117)101-62(40-103)77(118)96-57(32-45-37-89-51-18-10-8-16-48(45)51)69(110)91-39-67(108)92-55(29-42(3)4)71(112)93-53(20-12-26-88-80(86)87)70(111)94-54(68(85)109)30-43-14-6-5-7-15-43/h5-11,14-19,22-25,37-38,41-42,50,53-63,89-90,103-104H,12-13,20-21,26-36,39-40,81H2,1-4H3,(H2,82,105)(H2,83,106)(H2,84,107)(H2,85,109)(H,91,110)(H,92,108)(H,93,112)(H,94,111)(H,95,116)(H,96,118)(H,97,115)(H,98,113)(H,99,114)(H,100,119)(H,101,117)(H4,86,87,88)/t50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.70	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))	BDBM50203813 ((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](Cc1c[nH]c2ccccc12)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:58.61,4.4,72.75,90.95,36.37,12.13,109.114,wD:66.69,24.24,98.103,16.16,44.45,(-6.38,1.31,;-6.36,-.23,;-7.68,-1.02,;-5.01,-.97,;-5.01,-2.53,;-6.34,-3.3,;-3.67,-3.3,;-3.67,-4.84,;-2.34,-2.53,;-1.86,-1.07,;-.32,-1.08,;.15,-2.54,;-1.1,-3.45,;-1.1,-4.99,;-2.44,-5.76,;.23,-5.76,;.23,-7.3,;-1.1,-8.07,;-1.11,-9.61,;.23,-10.38,;-2.44,-10.38,;1.56,-8.07,;1.56,-9.61,;2.9,-7.3,;4.23,-8.07,;4.23,-9.61,;5.56,-10.38,;5.55,-11.92,;6.89,-12.69,;8.22,-11.92,;9.56,-12.69,;8.22,-10.38,;6.9,-9.62,;5.57,-7.3,;5.57,-5.76,;6.9,-8.08,;8.23,-7.31,;8.23,-5.77,;9.57,-5,;10.9,-5.77,;9.57,-3.46,;9.57,-8.08,;9.56,-9.62,;10.9,-7.31,;12.23,-8.08,;12.23,-9.62,;13.56,-10.39,;14.81,-9.4,;16.05,-10.39,;15.57,-11.86,;16.33,-13.18,;15.57,-14.5,;14.03,-14.5,;13.27,-13.17,;14.04,-11.85,;13.57,-7.31,;13.57,-5.77,;14.9,-8.08,;16.23,-7.32,;16.24,-5.78,;17.57,-5.01,;18.9,-5.78,;17.57,-3.47,;17.57,-8.09,;17.57,-9.63,;18.9,-7.32,;20.23,-8.09,;20.23,-9.63,;21.57,-10.4,;21.57,-7.32,;21.57,-5.78,;22.9,-8.09,;24.24,-7.32,;24.24,-5.78,;25.57,-5.02,;27.05,-5.45,;27.92,-4.18,;26.98,-2.97,;27.27,-1.46,;26.1,-.46,;24.65,-.98,;24.37,-2.48,;25.53,-3.47,;25.57,-8.1,;25.57,-9.64,;26.9,-7.33,;28.24,-8.1,;29.57,-7.33,;29.57,-5.79,;30.9,-8.1,;32.24,-7.33,;32.24,-5.79,;33.58,-5.02,;33.58,-3.48,;34.91,-5.8,;33.57,-8.1,;33.57,-9.64,;34.91,-7.34,;36.24,-8.11,;36.24,-9.65,;37.57,-10.42,;37.57,-11.96,;38.9,-12.73,;38.9,-14.27,;40.23,-15.04,;37.57,-15.04,;37.57,-7.34,;37.58,-5.8,;38.91,-8.11,;40.24,-7.34,;40.24,-5.8,;41.58,-5.03,;42.91,-5.81,;44.24,-5.05,;44.24,-3.5,;42.9,-2.73,;41.57,-3.5,;41.57,-8.11,;42.91,-7.34,;41.57,-9.65,)| Show InChI InChI=1S/C80H108N22O18/c1-41(2)28-50(81)79(120)102-27-13-21-63(102)78(119)100-61(36-66(84)107)75(116)95-56(31-44-22-24-47(104)25-23-44)72(113)98-59(34-64(82)105)74(115)97-58(33-46-38-90-52-19-11-9-17-49(46)52)73(114)99-60(35-65(83)106)76(117)101-62(40-103)77(118)96-57(32-45-37-89-51-18-10-8-16-48(45)51)69(110)91-39-67(108)92-55(29-42(3)4)71(112)93-53(20-12-26-88-80(86)87)70(111)94-54(68(85)109)30-43-14-6-5-7-15-43/h5-11,14-19,22-25,37-38,41-42,50,53-63,89-90,103-104H,12-13,20-21,26-36,39-40,81H2,1-4H3,(H2,82,105)(H2,83,106)(H2,84,107)(H2,85,109)(H,91,110)(H,92,108)(H,93,112)(H,94,111)(H,95,116)(H,96,118)(H,97,115)(H,98,113)(H,99,114)(H,100,119)(H,101,117)(H4,86,87,88)/t50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/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	25	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