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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Growth hormone secretagogue receptor type 1' and Ligand = 'BDBM50422310'   
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
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50422310
PNG
(CHEMBL2310893)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:178.182,223.229,185.190,54.56,20.19,67.68,37.37,104.106,157.159,142.144,122.124,211.215,11.11,194.198,227.232,wD:97.99,45.45,151.153,26.25,58.59,166.168,77.79,113.115,133.135,86.88,203.207,189.194,(61.01,-15.33,;59.47,-15.44,;58.61,-14.16,;57.08,-14.27,;56.21,-13,;54.68,-13.11,;53.81,-11.83,;52.28,-11.94,;51.6,-13.33,;51.41,-10.67,;49.88,-10.78,;49.01,-9.5,;49.69,-8.12,;51.22,-8.01,;52.09,-9.28,;51.89,-6.62,;53.43,-6.51,;47.48,-9.61,;46.8,-11,;46.61,-8.34,;45.08,-8.45,;44.41,-9.83,;42.87,-9.94,;44.21,-7.17,;44.89,-5.79,;42.68,-7.28,;41.81,-6.01,;42.49,-4.62,;41.62,-3.35,;40.09,-3.46,;39.22,-2.18,;39.9,-.79,;41.43,-.68,;42.3,-1.96,;40.28,-6.12,;39.61,-7.5,;39.42,-4.84,;37.88,-4.95,;37.21,-6.34,;35.67,-6.45,;35,-7.83,;34.81,-5.17,;37.02,-3.68,;37.69,-2.29,;35.48,-3.79,;34.62,-2.51,;35.29,-1.13,;34.43,.15,;33.08,-2.62,;32.22,-1.35,;32.41,-4.01,;33.13,-5.36,;32.07,-6.47,;30.68,-5.8,;30.89,-4.28,;29.78,-3.21,;30.15,-1.71,;28.3,-3.64,;27.19,-2.57,;27.56,-1.07,;26.45,-.01,;26.82,1.49,;25.71,2.56,;28.3,1.92,;25.71,-2.99,;25.34,-4.49,;24.6,-1.93,;23.12,-2.35,;22.75,-3.85,;21.27,-4.28,;20.06,-3.33,;18.78,-4.19,;19.21,-5.67,;20.75,-5.72,;22.01,-1.29,;22.38,.21,;20.53,-1.71,;19.42,-.65,;19.79,.85,;21.27,1.28,;21.64,2.77,;20.53,3.84,;23.12,3.2,;17.95,-1.07,;17.58,-2.57,;16.84,-.01,;15.36,-.43,;14.25,.64,;14.62,2.13,;13.51,3.2,;13.88,4.69,;12.77,5.76,;13.14,7.26,;11.29,5.33,;14.99,-1.93,;16.1,-2.99,;13.51,-2.35,;12.4,-1.29,;12.77,.21,;11.66,1.28,;13.71,1.42,;10.92,-1.71,;10.55,-3.21,;9.81,-.65,;8.33,-1.07,;7.96,-2.57,;6.48,-2.99,;6.11,-4.49,;7.22,-5.56,;4.63,-4.92,;7.22,-.01,;7.59,1.49,;5.74,-.43,;4.63,.64,;5,2.13,;6.48,2.56,;6.85,4.05,;5.74,5.12,;8.33,4.48,;3.15,.21,;2.04,1.28,;2.78,-1.29,;1.3,-1.71,;.93,-3.21,;-.55,-3.64,;-.92,-5.13,;.19,-6.2,;-.18,-7.69,;.93,-8.76,;-1.66,-8.12,;.19,-.65,;.56,.85,;-1.29,-1.07,;-2.4,-.01,;-2.03,1.49,;-.55,1.92,;-.18,3.41,;1.3,3.84,;1.67,5.33,;-3.88,-.43,;-4.25,-1.93,;-4.99,.64,;-6.47,.21,;-6.84,-1.29,;-8.32,-1.71,;-8.69,-3.21,;-7.58,-4.28,;-10.17,-3.64,;-7.58,1.28,;-7.21,2.77,;-9.06,.85,;-10.17,1.92,;-9.8,3.41,;-10.91,4.48,;-11.65,1.49,;-12.02,-.01,;-12.76,2.56,;-14.24,2.13,;-14.61,.64,;-16.09,.21,;-16.46,-1.29,;-17.4,-2.5,;-16.82,-3.93,;-15.35,3.2,;-14.98,4.69,;-16.83,2.77,;-17.91,1.55,;-19.5,1.12,;-19.78,1.92,;-21.26,1.49,;-22.37,2.56,;-23.85,2.13,;-17.87,-.11,;-19.4,-.22,;-17,-1.38,;-15.47,-1.44,;-15.04,-2.91,;-16.31,-3.78,;-17.67,-3,;-19.01,-3.26,;-20.02,-2.1,;-19.51,-4.72,;-18.62,-5.98,;-19.55,-7.21,;-21,-6.71,;-20.98,-5.17,;-22.21,-4.24,;-23.63,-4.85,;-22.03,-2.72,;-23.26,-1.79,;-23.07,-.26,;-24.67,-2.4,;-24.86,-3.92,;-25.91,-1.47,;-27.32,-2.08,;-27.51,-3.6,;-26.27,-4.53,;-26.46,-6.06,;-25.23,-6.98,;-25.41,-8.51,;-28.55,-1.15,;-28.37,.38,;-29.97,-1.76,;-31.2,-.83,;-31.02,.7,;-32.25,1.62,;-33.66,1.02,;-32.06,3.15,;-32.62,-1.44,;-32.8,-2.96,;-33.85,-.51,;-35.27,-1.12,;-35.45,-2.64,;-36.87,-3.25,;-37.05,-4.78,;-38.47,-5.38,;-35.82,-5.7,;-36.5,-.19,;-36.31,1.34,;-37.91,-.8,;-38.26,-2.3,;-39.79,-2.43,;-40.4,-1.02,;-39.24,-0,;-39.37,1.53,;-38.11,2.41,;-40.77,2.18,;-40.91,3.71,;-42.3,4.36,;-42.44,5.89,;-43.84,6.54,;-43.97,8.08,;-42.71,8.96,;-42.85,10.49,;-41.32,8.31,;-39.65,4.6,;-38.25,3.95,;-39.78,6.13,)|
Show InChI InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-118(209)238-78-106(171-115(204)73-154)137(227)190-104(76-198)136(226)187-101(71-84-32-14-13-15-33-84)133(223)186-100(70-81(4)5)132(222)191-105(77-199)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-103(75-197)135(225)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,197-199H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,225)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,226)(H,188,218)(H,189,219)(H,190,227)(H,191,222)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 48n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair