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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 = 'BDBM50422318'   
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))
BDBM50422318
PNG
(CHEMBL2310894)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)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](COC(=O)c1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(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:29.29,222.229,22.21,107.109,182.198,54.58,141.149,163.171,36.43,89.96,69.76,210.215,8.13,226.232,wD:150.152,157.163,171.183,131.140,98.105,122.129,45.52,60.67,111.120,78.87,4.4,196.204,17.17,(-23.58,13.02,;-22.88,11.65,;-21.34,11.57,;-23.72,10.36,;-25.26,10.44,;-26.1,9.15,;-25.4,7.78,;-23.86,7.7,;-26.24,6.48,;-27.77,6.56,;-28.61,5.27,;-30.15,5.35,;-30.99,4.06,;-32.53,4.14,;-25.54,5.11,;-26.37,3.82,;-27.91,3.9,;-25.68,2.45,;-24.14,2.37,;-26.51,1.16,;-25.81,-.22,;-24.28,-.3,;-26.65,-1.51,;-28.19,-1.59,;-28.59,-3.08,;-27.3,-3.91,;-26.1,-2.94,;-24.61,-3.34,;-23.53,-2.25,;-24.22,-4.83,;-25.18,-6.03,;-24.35,-7.32,;-22.86,-6.92,;-22.78,-5.38,;-21.49,-4.54,;-21.57,-3.01,;-20.11,-5.24,;-20.03,-6.78,;-18.66,-7.48,;-18.58,-9.02,;-17.21,-9.72,;-17.13,-11.25,;-18.82,-4.4,;-17.45,-5.1,;-17.37,-6.64,;-16.16,-4.26,;-16.24,-2.73,;-17.61,-2.03,;-17.69,-.49,;-19.06,.21,;-19.15,1.75,;-14.79,-4.96,;-13.49,-4.12,;-13.58,-2.59,;-12.12,-4.82,;-12.04,-6.36,;-13.33,-7.2,;-10.83,-3.98,;-9.46,-4.68,;-9.38,-6.22,;-8.17,-3.84,;-8.25,-2.31,;-9.62,-1.61,;-9.7,-.07,;-8.41,.77,;-11.07,.63,;-6.8,-4.54,;-5.5,-3.7,;-5.58,-2.17,;-4.13,-4.4,;-4.05,-5.94,;-2.68,-6.64,;-2.6,-8.18,;-1.23,-8.88,;-1.15,-10.42,;-2.84,-3.56,;-1.47,-4.26,;-1.39,-5.8,;-.18,-3.43,;-.26,-1.89,;-1.63,-1.19,;-1.71,.35,;-3.08,1.05,;-3.16,2.59,;-4.54,3.29,;-1.87,3.43,;1.2,-4.12,;2.49,-3.29,;2.41,-1.75,;3.86,-3.98,;3.94,-5.52,;5.31,-6.22,;5.39,-7.76,;6.77,-8.46,;4.1,-8.6,;5.15,-3.15,;6.52,-3.84,;6.6,-5.38,;7.81,-3.01,;7.73,-1.47,;6.36,-.77,;6.28,.77,;4.91,1.47,;7.57,1.61,;9.19,-3.7,;10.48,-2.87,;10.4,-1.33,;11.85,-3.56,;13.14,-2.73,;14.51,-3.43,;14.59,-4.96,;15.81,-2.59,;15.72,-1.05,;14.35,-.35,;14.27,1.19,;12.9,1.89,;12.82,3.43,;11.45,4.12,;14.11,4.26,;17.18,-3.29,;18.47,-2.45,;18.39,-.91,;19.84,-3.15,;21.13,-2.31,;21.05,-.77,;22.34,.07,;22.26,1.61,;23.86,.31,;19.92,-4.68,;21.29,-5.38,;21.38,-6.92,;22.59,-4.54,;22.51,-3.01,;23.8,-2.17,;23.88,-.63,;25.36,-.23,;26.2,-1.52,;25.23,-2.72,;23.96,-5.24,;25.25,-4.4,;26.09,-3.11,;26.62,-5.1,;26.7,-6.64,;25.41,-7.48,;25.49,-9.02,;26.86,-9.72,;24.2,-9.86,;27.91,-4.26,;29.29,-4.96,;29.37,-6.5,;30.58,-4.12,;30.66,-2.59,;32.15,-2.19,;32.98,-3.48,;32.01,-4.68,;32.41,-6.16,;31.32,-7.25,;33.9,-6.56,;34.99,-5.47,;34.59,-3.99,;34.3,-8.05,;35.79,-8.45,;36.88,-7.36,;36.19,-9.94,;35.1,-11.02,;33.61,-10.63,;32.52,-11.71,;33.21,-9.14,;37.67,-10.33,;38.07,-11.82,;36.98,-12.91,;39.56,-12.22,;40.65,-11.13,;40.25,-9.64,;38.76,-9.24,;38.36,-7.76,;39.45,-6.67,;40.94,-7.07,;41.34,-8.55,;39.96,-13.71,;41.45,-14.11,;42.53,-13.02,;41.84,-15.59,;40.76,-16.68,;39.27,-16.28,;38.18,-17.37,;36.69,-16.97,;38.58,-18.86,;37.49,-19.95,;37.89,-21.44,;39.38,-21.84,;40.46,-20.75,;40.07,-19.26,;43.33,-15.99,;43.73,-17.48,;42.64,-18.57,;45.22,-17.88,;46.31,-16.79,;45.91,-15.3,;45.62,-19.37,;47.1,-19.76,;48.19,-18.67,;47.5,-21.25,;48.99,-21.65,;11.93,-5.1,;10.64,-5.94,;13.3,-5.8,;-25.96,11.81,;-27.49,11.89,;-25.12,13.1,;-25.82,14.48,;-27.36,14.56,;-28.05,15.93,;-29.59,16.01,;-30.29,17.38,;-30.43,14.72,;-24.98,15.77,;-23.44,15.69,;-25.68,17.14,;-27.2,17.38,;-27.44,18.9,;-26.07,19.6,;-24.98,18.51,;-23.46,18.75,;-22.49,17.56,;-22.91,20.19,;-21.38,20.43,;-20.83,21.87,;-21.8,23.07,;-23.32,22.82,;-24.29,24.02,;-23.74,25.46,;-24.71,26.66,;-22.22,25.7,;-20.42,19.23,;-20.97,17.8,;-18.89,19.48,)|
Show InChI InChI=1S/C148H239N47O42/c1-78(2)67-98(129(219)182-96(47-53-113(157)202)141(231)192-63-25-42-108(192)138(228)183-97(144(234)235)39-24-62-167-148(162)163)184-122(212)85(33-14-18-56-149)171-118(208)81(7)169-136(226)106-40-27-65-194(106)143(233)109-43-28-66-195(109)140(230)95(36-17-21-59-152)181-121(211)87(35-16-20-58-151)175-134(224)103(74-197)188-127(217)93(48-54-115(204)205)177-119(209)86(34-15-19-57-150)172-120(210)88(37-22-60-165-146(158)159)173-123(213)90(44-50-110(154)199)176-125(215)92(46-52-112(156)201)180-139(229)117(80(5)6)191-128(218)89(38-23-61-166-147(160)161)174-124(214)91(45-51-111(155)200)178-132(222)101(70-84-72-164-77-168-84)187-126(216)94(49-55-116(206)207)179-137(227)107-41-26-64-193(107)142(232)104(75-198)189-130(220)99(68-79(3)4)185-131(221)100(69-82-29-10-8-11-30-82)186-135(225)105(76-237-145(236)83-31-12-9-13-32-83)190-133(223)102(73-196)170-114(203)71-153/h8-13,29-32,72,77-81,85-109,117,196-198H,14-28,33-71,73-76,149-153H2,1-7H3,(H2,154,199)(H2,155,200)(H2,156,201)(H2,157,202)(H,164,168)(H,169,226)(H,170,203)(H,171,208)(H,172,210)(H,173,213)(H,174,214)(H,175,224)(H,176,215)(H,177,209)(H,178,222)(H,179,227)(H,180,229)(H,181,211)(H,182,219)(H,183,228)(H,184,212)(H,185,221)(H,186,225)(H,187,216)(H,188,217)(H,189,220)(H,190,223)(H,191,218)(H,204,205)(H,206,207)(H,234,235)(H4,158,159,165)(H4,160,161,166)(H4,162,163,167)/t81-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 11n/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