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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Ghrelin receptor' and Ligand = 'BDBM50267263'   
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
Ghrelin receptor


(Homo sapiens (Human))
BDBM50267263
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)CCCCCCN)NC(=O)[C@H](CO)NC(=O)CN)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
Show InChI InChI=1/C148H248N48O42/c1-79(2)68-98(130(221)183-96(47-53-113(158)203)142(233)193-64-26-41-108(193)139(230)184-97(145(236)237)38-25-63-168-148(163)164)185-123(214)85(32-14-19-57-150)172-119(210)82(7)170-137(228)106-39-28-66-195(106)144(235)109-42-29-67-196(109)141(232)95(35-17-22-60-153)182-122(213)87(34-16-21-59-152)176-135(226)103(75-198)189-128(219)93(48-54-115(205)206)178-120(211)86(33-15-20-58-151)173-121(212)88(36-23-61-166-146(159)160)174-124(215)90(44-50-110(155)200)177-126(217)92(46-52-112(157)202)181-140(231)118(81(5)6)192-129(220)89(37-24-62-167-147(161)162)175-125(216)91(45-51-111(156)201)179-133(224)101(71-84-73-165-78-169-84)188-127(218)94(49-55-116(207)208)180-138(229)107-40-27-65-194(107)143(234)104(76-199)190-131(222)99(69-80(3)4)186-132(223)100(70-83-30-11-10-12-31-83)187-136(227)105(77-238-117(209)43-13-8-9-18-56-149)191-134(225)102(74-197)171-114(204)72-154/h10-12,30-31,73,78-82,85-109,118,197-199H,8-9,13-29,32-72,74-77,149-154H2,1-7H3,(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,176,226)(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,187,227)(H,188,218)(H,189,219)(H,190,222)(H,191,225)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t82-,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-,118-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+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)


Article DOI: 10.1021/jm0001727
BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50267263
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)CCCCCCN)NC(=O)[C@H](CO)NC(=O)CN)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
Show InChI InChI=1/C148H248N48O42/c1-79(2)68-98(130(221)183-96(47-53-113(158)203)142(233)193-64-26-41-108(193)139(230)184-97(145(236)237)38-25-63-168-148(163)164)185-123(214)85(32-14-19-57-150)172-119(210)82(7)170-137(228)106-39-28-66-195(106)144(235)109-42-29-67-196(109)141(232)95(35-17-22-60-153)182-122(213)87(34-16-21-59-152)176-135(226)103(75-198)189-128(219)93(48-54-115(205)206)178-120(211)86(33-15-20-58-151)173-121(212)88(36-23-61-166-146(159)160)174-124(215)90(44-50-110(155)200)177-126(217)92(46-52-112(157)202)181-140(231)118(81(5)6)192-129(220)89(37-24-62-167-147(161)162)175-125(216)91(45-51-111(156)201)179-133(224)101(71-84-73-165-78-169-84)188-127(218)94(49-55-116(207)208)180-138(229)107-40-27-65-194(107)143(234)104(76-199)190-131(222)99(69-80(3)4)186-132(223)100(70-83-30-11-10-12-31-83)187-136(227)105(77-238-117(209)43-13-8-9-18-56-149)191-134(225)102(74-197)171-114(204)72-154/h10-12,30-31,73,78-82,85-109,118,197-199H,8-9,13-29,32-72,74-77,149-154H2,1-7H3,(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,176,226)(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,187,227)(H,188,218)(H,189,219)(H,190,222)(H,191,225)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t82-,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-,118-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+6n/an/an/an/an/an/a



University of Western Ontario

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-0677 from human growth hormone secretagogue receptor


J Med Chem 52: 2196-203 (2009)


Article DOI: 10.1021/jm8014519
BindingDB Entry DOI: 10.7270/Q2X63NWQ
More data for this
Ligand-Target Pair