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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 = 'BDBM50422315'   
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))
BDBM50422315
PNG
(CHEMBL2310887)
Show SMILES CCCC(CCC)C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)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:178.182,223.229,185.190,97.99,11.11,151.153,58.59,37.37,166.168,113.115,133.135,211.215,194.198,227.232,wD:54.56,45.45,26.25,67.68,104.106,77.79,157.159,142.144,86.88,122.124,203.207,15.17,189.194,(43.59,-22.87,;42.1,-22.47,;41.7,-20.99,;40.21,-20.59,;39.12,-21.68,;39.52,-23.17,;38.43,-24.25,;39.81,-19.1,;38.33,-18.7,;40.9,-18.01,;40.5,-16.52,;41.59,-15.44,;43.08,-15.83,;43.48,-17.32,;42.39,-18.41,;44.97,-17.72,;46.06,-16.63,;45.66,-15.14,;45.37,-19.21,;46.85,-19.61,;47.94,-18.52,;47.25,-21.09,;48.74,-21.49,;41.2,-13.95,;42.28,-12.86,;39.71,-13.55,;39.31,-12.06,;40.4,-10.97,;40,-9.49,;38.51,-9.09,;38.11,-7.6,;39.2,-6.51,;40.69,-6.91,;41.09,-8.4,;37.82,-11.66,;36.73,-12.75,;37.42,-10.18,;35.94,-9.78,;34.85,-10.87,;33.36,-10.47,;32.27,-11.56,;32.96,-8.98,;35.54,-8.29,;36.63,-7.2,;34.05,-7.89,;33.65,-6.4,;34.74,-5.32,;34.34,-3.83,;32.16,-6.01,;31.07,-7.1,;31.76,-4.52,;32.73,-3.32,;31.89,-2.03,;30.41,-2.43,;30.33,-3.97,;29.03,-4.81,;29.12,-6.34,;27.66,-4.11,;26.37,-4.95,;26.45,-6.48,;25.16,-7.32,;25.24,-8.86,;26.61,-9.56,;23.95,-9.7,;25,-4.25,;25.84,-2.95,;23.71,-5.09,;22.34,-4.39,;22.25,-2.85,;23.55,-2.01,;23.63,-.47,;25.11,-.07,;25.95,-1.36,;24.98,-2.56,;21.04,-5.22,;21.12,-6.76,;19.67,-4.53,;19.59,-2.99,;20.88,-2.15,;20.8,-.61,;22.09,.23,;23.61,.47,;22.01,1.77,;18.22,-2.29,;18.14,-.75,;16.93,-3.13,;15.55,-2.43,;15.47,-.89,;14.1,-.19,;14.02,1.35,;12.65,2.05,;12.57,3.58,;11.2,4.28,;13.86,4.42,;14.26,-3.27,;14.34,-4.81,;12.89,-2.57,;11.6,-3.41,;11.68,-4.95,;10.39,-5.78,;13.05,-5.64,;10.23,-2.71,;10.15,-1.17,;8.94,-3.55,;7.56,-2.85,;7.48,-1.31,;6.11,-.61,;6.03,.93,;7.32,1.77,;4.66,1.63,;6.27,-3.69,;6.35,-5.22,;4.9,-2.99,;3.61,-3.83,;3.69,-5.36,;5.06,-6.06,;5.14,-7.6,;6.51,-8.3,;3.85,-8.44,;2.24,-3.13,;2.16,-1.59,;.94,-3.97,;-.43,-3.27,;-.51,-1.73,;-1.88,-1.03,;-1.96,.51,;-3.33,1.21,;-3.41,2.74,;-4.79,3.44,;-2.12,3.58,;-1.72,-4.11,;-1.64,-5.64,;-3.09,-3.41,;-4.38,-4.25,;-4.3,-5.78,;-2.93,-6.48,;-2.85,-8.02,;-1.48,-8.72,;-1.4,-10.26,;-5.75,-3.55,;-5.84,-2.01,;-7.05,-4.39,;-8.42,-3.69,;-8.5,-2.15,;-9.87,-1.45,;-9.95,.09,;-8.66,.93,;-11.32,.79,;-9.71,-4.53,;-9.63,-6.06,;-11.08,-3.83,;-12.37,-4.67,;-12.29,-6.2,;-13.58,-7.04,;-13.75,-3.97,;-13.83,-2.43,;-15.04,-4.81,;-16.41,-4.11,;-16.49,-2.57,;-17.86,-1.87,;-17.94,-.33,;-19.32,.37,;-19.4,1.91,;-17.7,-4.95,;-17.62,-6.48,;-19.07,-4.25,;-20.36,-5.09,;-20.28,-6.62,;-18.91,-7.32,;-18.83,-8.86,;-17.46,-9.56,;-17.38,-11.1,;-21.74,-4.39,;-21.82,-2.85,;-23.03,-5.22,;-23.11,-6.76,;-24.6,-7.16,;-25.44,-5.87,;-24.47,-4.67,;-24.86,-3.19,;-23.78,-2.1,;-26.35,-2.79,;-27.55,-3.76,;-28.84,-2.92,;-28.44,-1.43,;-26.9,-1.35,;-26.07,-.06,;-24.53,-.14,;-26.77,1.31,;-25.93,2.61,;-24.39,2.53,;-26.63,3.98,;-28.16,4.06,;-25.79,5.27,;-26.49,6.64,;-28.02,6.72,;-28.86,5.43,;-30.4,5.51,;-31.24,4.22,;-32.78,4.3,;-25.65,7.93,;-24.11,7.85,;-26.35,9.31,;-25.51,10.6,;-23.97,10.52,;-23.13,11.81,;-23.83,13.18,;-21.59,11.73,;-26.21,11.97,;-27.75,12.05,;-25.37,13.26,;-26.07,14.63,;-27.61,14.71,;-28.31,16.09,;-29.84,16.17,;-30.54,17.54,;-30.68,14.87,;-25.23,15.92,;-23.69,15.84,;-25.93,17.3,;-27.45,17.54,;-27.69,19.06,;-26.32,19.76,;-25.23,18.67,;-23.71,18.91,;-22.74,17.71,;-23.16,20.35,;-21.64,20.59,;-21.08,22.03,;-22.05,23.22,;-23.57,22.98,;-24.54,24.18,;-23.99,25.62,;-24.96,26.81,;-22.47,25.86,;-20.67,19.39,;-21.22,17.95,;-19.15,19.63,)|
Show InChI InChI=1S/C149H249N47O42/c1-10-30-84(31-11-2)146(237)238-77-106(191-134(224)103(74-197)171-115(204)72-154)136(226)187-101(70-83-32-13-12-14-33-83)132(222)186-100(69-80(5)6)131(221)190-105(76-199)143(233)194-65-27-42-108(194)138(228)180-95(50-56-117(207)208)127(217)188-102(71-85-73-165-78-169-85)133(223)179-92(46-52-112(156)201)125(215)175-90(39-24-62-167-148(161)162)129(219)192-118(81(7)8)140(230)181-93(47-53-113(157)202)126(216)177-91(45-51-111(155)200)124(214)174-89(38-23-61-166-147(159)160)121(211)173-87(35-16-20-58-151)120(210)178-94(49-55-116(205)206)128(218)189-104(75-198)135(225)176-88(36-17-21-59-152)122(212)182-96(37-18-22-60-153)141(231)196-67-29-44-110(196)144(234)195-66-28-41-107(195)137(227)170-82(9)119(209)172-86(34-15-19-57-150)123(213)185-99(68-79(3)4)130(220)183-97(48-54-114(158)203)142(232)193-64-26-43-109(193)139(229)184-98(145(235)236)40-25-63-168-149(163)164/h12-14,32-33,73,78-82,84,86-110,118,197-199H,10-11,15-31,34-72,74-77,150-154H2,1-9H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,227)(H,171,204)(H,172,209)(H,173,211)(H,174,214)(H,175,215)(H,176,225)(H,177,216)(H,178,210)(H,179,223)(H,180,228)(H,181,230)(H,182,212)(H,183,220)(H,184,229)(H,185,213)(H,186,222)(H,187,226)(H,188,217)(H,189,218)(H,190,221)(H,191,224)(H,192,219)(H,205,206)(H,207,208)(H,235,236)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t82-,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-,118-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.960n/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