BDBM50203789 (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-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide::CHEMBL434379

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](Cc1ccc(O)cc1)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=UGILPMJUWAXFKN-WOUDKVOTSA-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 = 50203789   

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))	BDBM50203789 ((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](Cc1ccc(O)cc1)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:58.61,4.4,72.75,88.92,36.37,12.13,107.111,wD:66.69,24.24,96.100,16.16,44.45,(-5.72,-19.26,;-5.69,-20.8,;-7.02,-21.58,;-4.35,-21.54,;-4.34,-23.1,;-5.68,-23.87,;-3.01,-23.87,;-3.01,-25.41,;-1.68,-23.11,;-1.2,-21.65,;.34,-21.65,;.82,-23.1,;-.43,-24.02,;-.43,-25.56,;-1.77,-26.32,;.9,-26.33,;.89,-27.87,;-.44,-28.64,;-.44,-30.18,;.89,-30.95,;-1.78,-30.94,;2.22,-28.64,;2.22,-30.18,;3.56,-27.87,;4.89,-28.64,;4.89,-30.18,;6.23,-30.95,;6.22,-32.49,;7.55,-33.26,;8.89,-32.49,;10.22,-33.26,;8.88,-30.94,;7.56,-30.18,;6.23,-27.87,;6.23,-26.33,;7.56,-28.64,;8.89,-27.88,;8.89,-26.34,;10.23,-25.57,;11.56,-26.34,;10.23,-24.03,;10.23,-28.65,;10.23,-30.19,;11.56,-27.88,;12.9,-28.65,;12.9,-30.19,;14.22,-30.96,;15.48,-29.97,;16.71,-30.96,;16.24,-32.43,;17,-33.74,;16.24,-35.07,;14.7,-35.07,;13.94,-33.74,;14.71,-32.42,;14.23,-27.88,;14.23,-26.34,;15.57,-28.65,;16.9,-27.89,;16.9,-26.35,;18.23,-25.58,;19.57,-26.35,;18.23,-24.04,;18.23,-28.66,;18.23,-30.2,;19.57,-27.89,;20.9,-28.66,;20.89,-30.2,;22.23,-30.97,;22.24,-27.89,;22.24,-26.35,;23.57,-28.66,;24.9,-27.9,;24.9,-26.36,;26.24,-25.59,;27.56,-26.36,;28.9,-25.59,;28.91,-24.05,;30.24,-23.27,;27.56,-23.27,;26.23,-24.05,;26.23,-28.67,;26.23,-30.21,;27.57,-27.9,;28.9,-28.66,;30.23,-27.89,;30.24,-26.35,;31.56,-28.66,;32.9,-27.9,;32.9,-26.36,;34.24,-25.59,;34.24,-24.05,;35.57,-26.36,;34.23,-28.67,;34.23,-30.21,;35.57,-27.9,;36.9,-28.67,;36.9,-30.21,;38.24,-30.98,;38.24,-32.52,;39.56,-33.29,;39.56,-34.83,;40.89,-35.61,;38.23,-35.6,;38.24,-27.9,;38.24,-26.36,;39.57,-28.67,;40.9,-27.91,;40.9,-26.37,;42.24,-25.6,;43.57,-26.38,;44.91,-25.61,;44.91,-24.07,;43.56,-23.3,;42.24,-24.07,;42.24,-28.68,;43.57,-27.91,;42.24,-30.22,)| Show InChI InChI=1S/C78H107N21O19/c1-40(2)28-49(79)77(118)99-27-11-17-61(99)76(117)97-59(36-64(82)105)73(114)93-55(32-44-20-24-47(102)25-21-44)70(111)95-57(34-62(80)103)72(113)94-56(33-45-37-87-50-15-9-8-14-48(45)50)71(112)96-58(35-63(81)104)74(115)98-60(39-100)75(116)92-54(31-43-18-22-46(101)23-19-43)67(108)88-38-65(106)89-53(29-41(3)4)69(110)90-51(16-10-26-86-78(84)85)68(109)91-52(66(83)107)30-42-12-6-5-7-13-42/h5-9,12-15,18-25,37,40-41,49,51-61,87,100-102H,10-11,16-17,26-36,38-39,79H2,1-4H3,(H2,80,103)(H2,81,104)(H2,82,105)(H2,83,107)(H,88,108)(H,89,106)(H,90,110)(H,91,109)(H,92,116)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,117)(H,98,115)(H4,84,85,86)/t49-,51-,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	16.2	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))	BDBM50203789 ((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](Cc1ccc(O)cc1)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:58.61,4.4,72.75,88.92,36.37,12.13,107.111,wD:66.69,24.24,96.100,16.16,44.45,(-5.72,-19.26,;-5.69,-20.8,;-7.02,-21.58,;-4.35,-21.54,;-4.34,-23.1,;-5.68,-23.87,;-3.01,-23.87,;-3.01,-25.41,;-1.68,-23.11,;-1.2,-21.65,;.34,-21.65,;.82,-23.1,;-.43,-24.02,;-.43,-25.56,;-1.77,-26.32,;.9,-26.33,;.89,-27.87,;-.44,-28.64,;-.44,-30.18,;.89,-30.95,;-1.78,-30.94,;2.22,-28.64,;2.22,-30.18,;3.56,-27.87,;4.89,-28.64,;4.89,-30.18,;6.23,-30.95,;6.22,-32.49,;7.55,-33.26,;8.89,-32.49,;10.22,-33.26,;8.88,-30.94,;7.56,-30.18,;6.23,-27.87,;6.23,-26.33,;7.56,-28.64,;8.89,-27.88,;8.89,-26.34,;10.23,-25.57,;11.56,-26.34,;10.23,-24.03,;10.23,-28.65,;10.23,-30.19,;11.56,-27.88,;12.9,-28.65,;12.9,-30.19,;14.22,-30.96,;15.48,-29.97,;16.71,-30.96,;16.24,-32.43,;17,-33.74,;16.24,-35.07,;14.7,-35.07,;13.94,-33.74,;14.71,-32.42,;14.23,-27.88,;14.23,-26.34,;15.57,-28.65,;16.9,-27.89,;16.9,-26.35,;18.23,-25.58,;19.57,-26.35,;18.23,-24.04,;18.23,-28.66,;18.23,-30.2,;19.57,-27.89,;20.9,-28.66,;20.89,-30.2,;22.23,-30.97,;22.24,-27.89,;22.24,-26.35,;23.57,-28.66,;24.9,-27.9,;24.9,-26.36,;26.24,-25.59,;27.56,-26.36,;28.9,-25.59,;28.91,-24.05,;30.24,-23.27,;27.56,-23.27,;26.23,-24.05,;26.23,-28.67,;26.23,-30.21,;27.57,-27.9,;28.9,-28.66,;30.23,-27.89,;30.24,-26.35,;31.56,-28.66,;32.9,-27.9,;32.9,-26.36,;34.24,-25.59,;34.24,-24.05,;35.57,-26.36,;34.23,-28.67,;34.23,-30.21,;35.57,-27.9,;36.9,-28.67,;36.9,-30.21,;38.24,-30.98,;38.24,-32.52,;39.56,-33.29,;39.56,-34.83,;40.89,-35.61,;38.23,-35.6,;38.24,-27.9,;38.24,-26.36,;39.57,-28.67,;40.9,-27.91,;40.9,-26.37,;42.24,-25.6,;43.57,-26.38,;44.91,-25.61,;44.91,-24.07,;43.56,-23.3,;42.24,-24.07,;42.24,-28.68,;43.57,-27.91,;42.24,-30.22,)| Show InChI InChI=1S/C78H107N21O19/c1-40(2)28-49(79)77(118)99-27-11-17-61(99)76(117)97-59(36-64(82)105)73(114)93-55(32-44-20-24-47(102)25-21-44)70(111)95-57(34-62(80)103)72(113)94-56(33-45-37-87-50-15-9-8-14-48(45)50)71(112)96-58(35-63(81)104)74(115)98-60(39-100)75(116)92-54(31-43-18-22-46(101)23-19-43)67(108)88-38-65(106)89-53(29-41(3)4)69(110)90-51(16-10-26-86-78(84)85)68(109)91-52(66(83)107)30-42-12-6-5-7-13-42/h5-9,12-15,18-25,37,40-41,49,51-61,87,100-102H,10-11,16-17,26-36,38-39,79H2,1-4H3,(H2,80,103)(H2,81,104)(H2,82,105)(H2,83,107)(H,88,108)(H,89,106)(H,90,110)(H,91,109)(H,92,116)(H,93,114)(H,94,113)(H,95,111)(H,96,112)(H,97,117)(H,98,115)(H4,84,85,86)/t49-,51-,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	70.8	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