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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Mas-related G-protein coupled receptor member X1' and Ligand = 'BDBM50413337'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50413337
PNG
(BAM-22 | CHEMBL506128)
Show SMILES CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(O)=O)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(O)=O |(6.92,8,;7.63,7.6,;7.64,6.78,;6.93,6.35,;6.93,5.53,;6.22,5.12,;5.5,5.52,;5.5,6.35,;4.79,5.1,;4.8,4.28,;5.52,3.87,;6.18,4.36,;6.85,3.88,;6.6,3.09,;7.02,2.38,;6.61,1.66,;5.78,1.66,;5.36,2.37,;5.77,3.09,;4.08,5.52,;3.37,5.09,;3.37,4.27,;2.65,5.5,;2.65,6.32,;3.36,6.74,;4.02,6.25,;4.69,6.74,;4.44,7.52,;4.86,8.23,;4.46,8.95,;3.63,8.96,;3.21,8.25,;3.62,7.53,;1.94,5.08,;1.22,5.49,;1.22,6.32,;.51,5.07,;.51,4.24,;1.23,3.83,;1.24,3.01,;1.95,2.6,;.52,2.59,;-.21,5.48,;-.92,5.07,;-.92,4.24,;-1.64,5.47,;-1.73,6.29,;-2.54,6.46,;-2.94,5.74,;-2.39,5.14,;-2.39,4.3,;-1.67,3.89,;-3.11,3.89,;-3.82,4.31,;-3.82,5.13,;-4.53,5.55,;-4.53,6.37,;-5.25,6.79,;-5.97,6.37,;-5.25,7.61,;-3.1,3.07,;-3.82,2.65,;-4.54,3.07,;-3.82,1.83,;-4.54,1.42,;-4.54,.59,;-3.82,.18,;-5.25,.18,;-5.25,-.64,;-4.54,-1.06,;-3.83,-.64,;-4.54,-1.88,;-5.25,-2.29,;-5.97,-1.88,;-6.69,-2.29,;-7.4,-1.87,;-8.11,-2.29,;-8.12,-3.11,;-8.83,-1.87,;-3.83,-2.3,;-3.83,-3.13,;-4.55,-3.54,;-3.12,-3.54,;-2.4,-3.13,;-2.4,-2.3,;-1.68,-1.89,;-1.68,-1.07,;-.97,-.65,;-.26,-1.06,;-.97,.18,;-3.12,-4.37,;-2.41,-4.79,;-1.69,-4.37,;-2.41,-5.6,;-3.12,-6.02,;-3.84,-5.61,;-4.55,-6.02,;-5.27,-5.61,;-1.69,-6.02,;-1.69,-6.85,;-2.41,-7.26,;-.98,-7.26,;-.26,-6.85,;-.26,-6.02,;-.98,-5.62,;-.97,-4.79,;-.26,-4.38,;.46,-4.79,;.46,-5.61,;-.98,-8.09,;-.27,-8.5,;.45,-8.09,;-.28,-9.33,;.44,-9.74,;.44,-10.57,;-.28,-10.98,;1.16,-10.98,;1.15,-11.8,;1.87,-12.21,;2.58,-11.79,;1.86,-13.03,;2.57,-13.44,;1.15,-13.44,;.43,-13.03,;.43,-12.21,;-.27,-11.79,;-.99,-12.2,;-1.71,-11.8,;-.99,-13.03,;-.28,-13.44,;-5.97,.6,;-6.69,.19,;-5.97,1.42,;7.65,5.13,;7.65,4.3,;8.36,5.55,;9.08,5.14,;9.09,4.31,;9.8,3.9,;9.8,3.08,;10.51,4.32,;9.79,5.55,;9.79,6.38,;10.51,5.14,;11.22,5.56,;11.21,6.39,;11.92,6.8,;11.92,7.63,;12.63,8.04,;13.35,7.64,;14.06,8.05,;13.35,6.81,;12.64,6.39,;11.93,5.15,;11.94,4.33,;12.65,5.57,;13.37,5.17,;13.37,4.34,;14.09,3.93,;14.1,3.1,;14.81,2.69,;13.38,2.68,;14.08,5.58,;14.08,6.4,;14.79,5.16,;15.5,5.58,;15.5,6.41,;16.21,6.82,;16.2,7.65,;16.92,8.06,;16.91,8.89,;16.22,5.17,;16.22,4.35,;16.93,5.59,;17.65,5.19,;17.66,4.36,;18.37,3.95,;18.37,3.12,;19.09,2.71,;19.1,1.89,;18.38,1.47,;19.81,1.48,;18.36,5.6,;18.36,6.42,;19.08,5.19,;19.79,5.61,;19.78,6.44,;20.49,6.85,;21.21,6.45,;21.92,6.86,;21.92,7.68,;22.63,8.1,;21.2,8.09,;20.49,7.67,;20.5,5.2,;20.51,4.37,;21.21,5.62,;21.93,5.21,;22.64,5.62,;23.36,5.22,;22.64,6.45,)|
Show InChI InChI=1S/C130H184N38O31S2/c1-70(2)108(167-118(191)88(28-16-52-144-129(138)139)157-112(185)86(26-14-50-142-127(134)135)156-116(189)91(47-55-200-3)159-119(192)95(58-71-19-6-5-7-20-71)153-103(174)67-148-102(173)66-149-109(182)82(132)57-72-31-37-77(169)38-32-72)125(198)150-68-104(175)152-93(29-17-53-145-130(140)141)126(199)168-54-18-30-100(168)124(197)161-90(44-46-105(176)177)115(188)164-98(62-76-65-147-84-24-11-9-22-81(76)84)122(195)165-97(61-75-64-146-83-23-10-8-21-80(75)83)121(194)160-92(48-56-201-4)117(190)166-99(63-106(178)179)123(196)163-96(60-74-35-41-79(171)42-36-74)120(193)158-89(43-45-101(133)172)114(187)154-85(25-12-13-49-131)111(184)155-87(27-15-51-143-128(136)137)113(186)162-94(110(183)151-69-107(180)181)59-73-33-39-78(170)40-34-73/h5-11,19-24,31-42,64-65,70,82,85-100,108,146-147,169-171H,12-18,25-30,43-63,66-69,131-132H2,1-4H3,(H2,133,172)(H,148,173)(H,149,182)(H,150,198)(H,151,183)(H,152,175)(H,153,174)(H,154,187)(H,155,184)(H,156,189)(H,157,185)(H,158,193)(H,159,192)(H,160,194)(H,161,197)(H,162,186)(H,163,196)(H,164,188)(H,165,195)(H,166,190)(H,167,191)(H,176,177)(H,178,179)(H,180,181)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)(H4,140,141,145)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 794n/an/an/an/a



ACADIA Pharmaceuticals AB

Curated by ChEMBL


Assay Description
Agonist activity at human MrgX1 receptor


Bioorg Med Chem Lett 19: 1729-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.085
BindingDB Entry DOI: 10.7270/Q29S1S8T
More data for this
Ligand-Target Pair