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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 = 'BDBM50422312'   
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))
BDBM50422312
PNG
(CHEMBL2310886)
Show SMILES CCCNC(=O)CCC(=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:55.57,46.46,12.12,27.26,68.69,105.107,158.160,143.145,87.89,123.125,204.208,16.18,190.195,wD:179.183,224.230,186.191,98.100,152.154,59.60,38.38,167.169,78.80,114.116,134.136,212.216,195.199,228.233,(50.89,21.84,;50.57,20.33,;49.11,19.86,;48.79,18.35,;47.32,17.88,;46.18,18.91,;47,16.37,;45.54,15.89,;45.22,14.39,;46.36,13.36,;43.75,13.91,;43.43,12.41,;41.97,11.93,;40.83,12.96,;39.36,12.48,;39.04,10.98,;38.22,13.51,;38.54,15.02,;40,15.5,;36.75,13.04,;35.61,14.07,;35.93,15.58,;34.14,13.59,;33,14.62,;41.65,10.42,;42.79,9.39,;40.19,9.95,;39.87,8.44,;41.01,7.41,;40.69,5.9,;41.83,4.87,;41.51,3.37,;40.05,2.89,;38.9,3.92,;39.22,5.43,;38.4,7.97,;37.26,9,;38.08,6.46,;36.62,5.98,;35.47,7.01,;34.01,6.54,;33.69,5.03,;32.86,7.57,;36.3,4.48,;37.44,3.45,;34.83,4,;34.51,2.49,;35.66,1.46,;35.33,-.04,;33.05,2.02,;31.9,3.05,;32.73,.51,;33.76,-.63,;32.99,-1.97,;31.48,-1.65,;31.32,-.11,;29.99,.66,;29.99,2.2,;28.65,-.11,;27.32,.66,;27.32,2.2,;25.98,2.97,;25.98,4.51,;24.65,5.28,;27.32,5.28,;25.98,-.11,;25.98,-1.65,;24.65,.66,;23.32,-.11,;23.32,-1.65,;21.98,-2.42,;21.82,-3.96,;20.32,-4.28,;19.55,-2.94,;20.58,-1.8,;21.98,.66,;21.98,2.2,;20.65,-.11,;19.32,.66,;19.32,2.2,;20.65,2.97,;20.65,4.51,;19.32,5.28,;21.98,5.28,;17.98,-.11,;17.98,-1.65,;16.65,.66,;15.31,-.11,;15.31,-1.65,;13.98,-2.42,;13.98,-3.96,;12.65,-4.73,;12.65,-6.27,;11.31,-7.04,;13.98,-7.04,;13.98,.66,;13.98,2.2,;12.65,-.11,;11.31,.66,;11.31,2.2,;9.98,2.97,;12.65,2.97,;9.98,-.11,;9.98,-1.65,;8.65,.66,;7.31,-.11,;7.31,-1.65,;5.98,-2.42,;5.98,-3.96,;7.31,-4.73,;4.65,-4.73,;5.98,.66,;5.98,2.2,;4.65,-.11,;3.31,.66,;3.31,2.2,;4.65,2.97,;4.65,4.51,;3.31,5.28,;5.98,5.28,;1.98,-.11,;1.98,-1.65,;.64,.66,;-.69,-.11,;-.69,-1.65,;-2.02,-2.42,;-2.02,-3.96,;-3.36,-4.73,;-3.36,-6.27,;-4.69,-7.04,;-2.02,-7.04,;-2.02,.66,;-2.02,2.2,;-3.36,-.11,;-4.69,.66,;-4.69,2.2,;-3.36,2.97,;-3.36,4.51,;-2.02,5.28,;-2.02,6.82,;-6.02,-.11,;-6.02,-1.65,;-7.36,.66,;-8.69,-.11,;-8.69,-1.65,;-10.03,-2.42,;-10.03,-3.96,;-8.69,-4.73,;-11.36,-4.73,;-10.03,.66,;-10.03,2.2,;-11.36,-.11,;-12.69,.66,;-12.69,2.2,;-14.03,2.97,;-14.03,-.11,;-14.03,-1.65,;-15.36,.66,;-16.69,-.11,;-16.69,-1.65,;-18.03,-2.42,;-18.03,-3.96,;-19.36,-4.73,;-19.36,-6.27,;-18.03,.66,;-18.03,2.2,;-19.36,-.11,;-20.69,.66,;-20.69,2.2,;-19.36,2.97,;-19.36,4.51,;-18.03,5.28,;-18.03,6.82,;-22.03,-.11,;-22.03,-1.65,;-23.36,.66,;-23.52,2.19,;-25.03,2.51,;-25.8,1.17,;-24.77,.03,;-25.09,-1.48,;-23.94,-2.51,;-26.55,-1.95,;-27.8,-1.05,;-29.05,-1.95,;-28.57,-3.42,;-27.03,-3.42,;-26.12,-4.66,;-24.59,-4.5,;-26.75,-6.07,;-25.85,-7.32,;-24.31,-7.16,;-26.47,-8.72,;-28,-8.88,;-25.57,-9.97,;-26.19,-11.38,;-27.72,-11.54,;-28.63,-10.29,;-30.16,-10.45,;-31.07,-9.21,;-32.6,-9.37,;-25.29,-12.62,;-23.76,-12.46,;-25.91,-14.03,;-25.01,-15.27,;-23.48,-15.11,;-22.57,-16.36,;-23.2,-17.77,;-21.04,-16.2,;-25.64,-16.68,;-27.17,-16.84,;-24.73,-17.93,;-25.36,-19.33,;-26.89,-19.5,;-27.51,-20.9,;-29.05,-21.06,;-29.67,-22.47,;-29.95,-19.82,;-24.45,-20.58,;-22.92,-20.42,;-25.08,-21.99,;-26.58,-22.31,;-26.75,-23.84,;-25.34,-24.47,;-24.31,-23.32,;-22.78,-23.48,;-21.87,-22.24,;-22.15,-24.89,;-23.06,-26.13,;-24.59,-25.97,;-25.49,-27.22,;-27.02,-27.06,;-27.93,-28.3,;-27.3,-29.71,;-28.21,-30.96,;-25.77,-29.87,;-22.43,-27.54,;-20.9,-27.7,;-23.33,-28.79,)|
Show InChI InChI=1S/C148H246N48O43/c1-9-59-165-113(204)51-54-117(210)239-76-104(191-134(226)101(73-197)171-114(205)71-153)136(228)187-99(69-82-28-11-10-12-29-82)132(224)186-98(68-79(4)5)131(223)190-103(75-199)143(235)194-64-25-38-106(194)138(230)180-93(46-53-116(208)209)127(219)188-100(70-83-72-164-77-169-83)133(225)179-90(42-48-110(155)201)125(217)175-88(35-22-61-167-147(160)161)129(221)192-118(80(6)7)140(232)181-91(43-49-111(156)202)126(218)177-89(41-47-109(154)200)124(216)174-87(34-21-60-166-146(158)159)121(213)173-85(31-14-18-56-150)120(212)178-92(45-52-115(206)207)128(220)189-102(74-198)135(227)176-86(32-15-19-57-151)122(214)182-94(33-16-20-58-152)141(233)196-66-27-40-108(196)144(236)195-65-26-37-105(195)137(229)170-81(8)119(211)172-84(30-13-17-55-149)123(215)185-97(67-78(2)3)130(222)183-95(44-50-112(157)203)142(234)193-63-24-39-107(193)139(231)184-96(145(237)238)36-23-62-168-148(162)163/h10-12,28-29,72,77-81,84-108,118,197-199H,9,13-27,30-71,73-76,149-153H2,1-8H3,(H2,154,200)(H2,155,201)(H2,156,202)(H2,157,203)(H,164,169)(H,165,204)(H,170,229)(H,171,205)(H,172,211)(H,173,213)(H,174,216)(H,175,217)(H,176,227)(H,177,218)(H,178,212)(H,179,225)(H,180,230)(H,181,232)(H,182,214)(H,183,222)(H,184,231)(H,185,215)(H,186,224)(H,187,228)(H,188,219)(H,189,220)(H,190,223)(H,191,226)(H,192,221)(H,206,207)(H,208,209)(H,237,238)(H4,158,159,166)(H4,160,161,167)(H4,162,163,168)/t81-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.02E+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