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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 = 'BDBM50422317'   
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))
BDBM50422317
PNG
(CHEMBL2310889)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)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:105.105,137.142,86.93,118.124,53.58,77.82,157.159,15.20,33.40,66.73,203.207,189.194,wD:178.182,223.229,185.190,62.62,112.116,11.11,126.136,96.102,166.168,44.49,24.29,211.215,143.148,194.198,227.232,(-17.34,14.48,;-16.05,13.64,;-16.13,12.1,;-14.84,11.26,;-14.92,9.73,;-13.63,8.89,;-13.71,7.35,;-12.42,6.51,;-11.05,7.21,;-12.5,4.97,;-11.21,4.13,;-11.29,2.6,;-10,1.76,;-8.62,2.46,;-8.54,3.99,;-7.33,1.62,;-7.41,.08,;-8.79,-.62,;-8.87,-2.16,;-10.24,-2.86,;-7.57,-3,;-5.96,2.32,;-4.67,1.48,;-4.75,-.06,;-3.3,2.18,;-3.22,3.71,;-1.84,4.41,;-1.76,5.95,;-.39,6.65,;-.31,8.19,;-2,1.34,;-.63,2.04,;-.55,3.57,;.66,1.2,;.58,-.34,;-.79,-1.04,;-.87,-2.58,;-2.25,-3.28,;-2.33,-4.81,;-3.7,-5.51,;-1.04,-5.65,;2.03,1.9,;3.32,1.06,;3.24,-.48,;4.69,1.76,;4.78,3.29,;6.15,3.99,;6.23,5.53,;4.94,6.37,;7.6,6.23,;5.99,.92,;7.36,1.62,;7.44,3.15,;8.65,.78,;8.57,-.76,;7.2,-1.46,;7.12,-3,;8.41,-3.84,;5.74,-3.7,;10.02,1.48,;11.31,.64,;11.23,-.9,;12.69,1.34,;13.98,.5,;15.35,1.2,;15.43,2.74,;16.64,.36,;16.56,-1.18,;15.19,-1.88,;15.11,-3.42,;13.74,-4.12,;13.65,-5.65,;12.28,-6.35,;14.95,-6.49,;18.01,1.06,;19.3,.22,;19.22,-1.32,;20.68,.92,;21.97,.08,;21.89,-1.46,;23.18,-2.3,;24.7,-2.54,;23.1,-3.84,;20.76,2.46,;22.13,3.15,;22.21,4.69,;23.42,2.32,;23.34,.78,;24.63,-.06,;26.07,.49,;27.04,-.71,;26.2,-2,;24.71,-1.6,;24.79,3.01,;26.08,2.18,;26.92,.88,;27.46,2.87,;27.54,4.41,;26.25,5.25,;26.33,6.79,;27.7,7.49,;25.04,7.63,;28.75,2.04,;30.12,2.74,;30.2,4.27,;31.41,1.9,;31.49,.36,;32.98,-.04,;33.82,1.25,;32.85,2.45,;33.25,3.94,;32.16,5.02,;34.74,4.33,;35.14,5.82,;34.05,6.91,;35.83,3.25,;37.31,3.64,;37.71,5.13,;38.4,2.55,;38,1.07,;36.52,.67,;36.12,-.82,;35.43,1.76,;39.89,2.95,;40.98,1.86,;40.58,.38,;42.47,2.26,;42.86,3.75,;41.78,4.84,;40.29,4.44,;39.2,5.53,;39.6,7.02,;41.09,7.42,;42.17,6.33,;43.55,1.17,;45.04,1.57,;45.44,3.06,;46.13,.48,;45.73,-1,;44.24,-1.4,;47.62,.88,;48.71,-.21,;48.31,-1.7,;50.19,.19,;50.59,1.68,;49.5,2.77,;51.28,-.9,;52.77,-.5,;53.17,.99,;53.86,-1.59,;55.35,-1.19,;12.77,2.87,;11.48,3.71,;14.14,3.57,;-12.66,1.9,;-12.74,.36,;-13.95,2.74,;-15.32,2.04,;-15.4,.5,;-16.78,-.2,;-16.86,-1.74,;-18.23,-2.44,;-18.31,-3.98,;-16.61,2.87,;-16.53,4.41,;-17.99,2.18,;-19.28,3.01,;-19.2,4.55,;-17.83,5.25,;-17.74,6.79,;-16.37,7.49,;-16.29,9.03,;-20.65,2.32,;-20.73,.78,;-21.94,3.15,;-22.02,4.69,;-23.51,5.09,;-24.35,3.8,;-23.38,2.6,;-23.78,1.12,;-22.69,.03,;-25.27,.72,;-26.46,1.69,;-27.75,.85,;-27.36,-.64,;-25.82,-.72,;-24.98,-2.01,;-23.44,-1.93,;-25.68,-3.38,;-24.84,-4.68,;-23.3,-4.6,;-25.54,-6.05,;-27.08,-6.13,;-24.7,-7.34,;-25.4,-8.71,;-26.94,-8.79,;-27.78,-7.5,;-29.31,-7.58,;-30.15,-6.29,;-31.69,-6.37,;-24.56,-10,;-23.02,-9.92,;-25.26,-11.38,;-24.42,-12.67,;-22.88,-12.59,;-22.05,-13.88,;-22.74,-15.25,;-20.51,-13.8,;-25.12,-14.04,;-26.66,-14.12,;-24.28,-15.33,;-24.98,-16.7,;-26.52,-16.78,;-27.22,-18.16,;-28.76,-18.24,;-29.46,-19.61,;-29.6,-16.94,;-24.14,-17.99,;-22.61,-17.91,;-24.84,-19.37,;-26.36,-19.61,;-26.6,-21.13,;-25.23,-21.83,;-24.14,-20.74,;-22.62,-20.98,;-21.65,-19.78,;-22.07,-22.42,;-20.55,-22.66,;-20,-24.1,;-20.97,-25.29,;-22.49,-25.05,;-23.46,-26.25,;-22.91,-27.69,;-23.87,-28.88,;-21.38,-27.93,;-19.58,-21.46,;-20.13,-20.02,;-18.06,-21.7,)|
Show InChI InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-118(209)238-78-106(137(227)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)191-129(219)94(50-56-116(205)206)178-121(211)87(35-18-22-59-151)173-122(212)89(38-25-62-166-147(159)160)174-125(215)91(46-52-111(155)200)177-127(217)93(48-54-113(157)202)181-141(231)119(82(6)7)192-130(220)90(39-26-63-167-148(161)162)175-126(216)92(47-53-112(156)201)179-134(224)102(72-85-74-165-79-169-85)188-128(218)95(51-57-117(207)208)180-139(229)108-42-29-66-194(108)144(234)105(77-199)190-132(222)100(70-81(4)5)186-133(223)101(71-84-32-14-13-15-33-84)187-136(226)104(76-198)189-135(225)103(75-197)171-115(204)73-154/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,176,227)(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,189,225)(H,190,222)(H,191,219)(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>5.00E+3n/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