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BDBM50203802 (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-(pyridin-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::CHEMBL435315

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](Cc1cccnc1)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=MABROBYFIUDWKS-OSYMYGHISA-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 = 50203802   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
G-protein Coupled Receptor 54


(Homo sapiens (Human))		BDBM50203802
PNG
((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](Cc1cccnc1)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:58.61,4.4,72.75,87.91,36.37,12.13,106.110,wD:66.69,24.24,95.99,16.16,44.45,(-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,;27.57,-26.36,;28.91,-25.6,;28.91,-24.05,;27.57,-23.27,;26.24,-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/C77H106N22O18/c1-40(2)27-48(78)76(117)99-26-12-19-60(99)75(116)97-58(35-63(81)104)72(113)93-54(30-43-20-22-46(101)23-21-43)69(110)95-56(33-61(79)102)71(112)94-55(32-45-37-87-49-17-9-8-16-47(45)49)70(111)96-57(34-62(80)103)73(114)98-59(39-100)74(115)92-53(31-44-15-10-24-85-36-44)66(107)88-38-64(105)89-52(28-41(3)4)68(109)90-50(18-11-25-86-77(83)84)67(108)91-51(65(82)106)29-42-13-6-5-7-14-42/h5-10,13-17,20-24,36-37,40-41,48,50-60,87,100-101H,11-12,18-19,25-35,38-39,78H2,1-4H3,(H2,79,102)(H2,80,103)(H2,81,104)(H2,82,106)(H,88,107)(H,89,105)(H,90,109)(H,91,108)(H,92,115)(H,93,113)(H,94,112)(H,95,110)(H,96,111)(H,97,116)(H,98,114)(H4,83,84,86)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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CHEMBL
PC cid
PC sid
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Similars
Article
PubMed
 4.70n/an/an/an/an/an/an/an/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))		BDBM50203802
PNG
((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](Cc1cccnc1)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:58.61,4.4,72.75,87.91,36.37,12.13,106.110,wD:66.69,24.24,95.99,16.16,44.45,(-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,;27.57,-26.36,;28.91,-25.6,;28.91,-24.05,;27.57,-23.27,;26.24,-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/C77H106N22O18/c1-40(2)27-48(78)76(117)99-26-12-19-60(99)75(116)97-58(35-63(81)104)72(113)93-54(30-43-20-22-46(101)23-21-43)69(110)95-56(33-61(79)102)71(112)94-55(32-45-37-87-49-17-9-8-16-47(45)49)70(111)96-57(34-62(80)103)73(114)98-59(39-100)74(115)92-53(31-44-15-10-24-85-36-44)66(107)88-38-64(105)89-52(28-41(3)4)68(109)90-50(18-11-25-86-77(83)84)67(108)91-51(65(82)106)29-42-13-6-5-7-14-42/h5-10,13-17,20-24,36-37,40-41,48,50-60,87,100-101H,11-12,18-19,25-35,38-39,78H2,1-4H3,(H2,79,102)(H2,80,103)(H2,81,104)(H2,82,106)(H,88,107)(H,89,105)(H,90,109)(H,91,108)(H,92,115)(H,93,113)(H,94,112)(H,95,110)(H,96,111)(H,97,116)(H,98,114)(H4,83,84,86)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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CHEMBL
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Similars
Article
PubMed
n/an/an/an/a 11.8n/an/an/an/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