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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Ghrelin receptor' and Ligand = 'BDBM50267262'   
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))
BDBM50267262
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-...)
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)CCCCCCCBr)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
Show InChI InChI=1/C149H248BrN47O42/c1-80(2)69-99(131(222)184-97(48-54-114(159)204)143(234)194-65-27-42-109(194)140(231)185-98(146(237)238)39-26-64-169-149(164)165)186-124(215)86(33-15-20-58-151)173-120(211)83(7)171-138(229)107-40-29-67-196(107)145(236)110-43-30-68-197(110)142(233)96(36-18-23-61-154)183-123(214)88(35-17-22-60-153)177-136(227)104(76-199)190-129(220)94(49-55-116(206)207)179-121(212)87(34-16-21-59-152)174-122(213)89(37-24-62-167-147(160)161)175-125(216)91(45-51-111(156)201)178-127(218)93(47-53-113(158)203)182-141(232)119(82(5)6)193-130(221)90(38-25-63-168-148(162)163)176-126(217)92(46-52-112(157)202)180-134(225)102(72-85-74-166-79-170-85)189-128(219)95(50-56-117(208)209)181-139(230)108-41-28-66-195(108)144(235)105(77-200)191-132(223)100(70-81(3)4)187-133(224)101(71-84-31-12-11-13-32-84)188-137(228)106(192-135(226)103(75-198)172-115(205)73-155)78-239-118(210)44-14-9-8-10-19-57-150/h11-13,31-32,74,79-83,86-110,119,198-200H,8-10,14-30,33-73,75-78,151-155H2,1-7H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,166,170)(H,171,229)(H,172,205)(H,173,211)(H,174,213)(H,175,216)(H,176,217)(H,177,227)(H,178,218)(H,179,212)(H,180,225)(H,181,230)(H,182,232)(H,183,214)(H,184,222)(H,185,231)(H,186,215)(H,187,224)(H,188,228)(H,189,219)(H,190,220)(H,191,223)(H,192,226)(H,193,221)(H,206,207)(H,208,209)(H,237,238)(H4,160,161,167)(H4,162,163,168)(H4,164,165,169)/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-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0800n/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))
BDBM50267262
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-...)
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)CCCCCCCBr)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
Show InChI InChI=1/C149H248BrN47O42/c1-80(2)69-99(131(222)184-97(48-54-114(159)204)143(234)194-65-27-42-109(194)140(231)185-98(146(237)238)39-26-64-169-149(164)165)186-124(215)86(33-15-20-58-151)173-120(211)83(7)171-138(229)107-40-29-67-196(107)145(236)110-43-30-68-197(110)142(233)96(36-18-23-61-154)183-123(214)88(35-17-22-60-153)177-136(227)104(76-199)190-129(220)94(49-55-116(206)207)179-121(212)87(34-16-21-59-152)174-122(213)89(37-24-62-167-147(160)161)175-125(216)91(45-51-111(156)201)178-127(218)93(47-53-113(158)203)182-141(232)119(82(5)6)193-130(221)90(38-25-63-168-148(162)163)176-126(217)92(46-52-112(157)202)180-134(225)102(72-85-74-166-79-170-85)189-128(219)95(50-56-117(208)209)181-139(230)108-41-28-66-195(108)144(235)105(77-200)191-132(223)100(70-81(3)4)187-133(224)101(71-84-31-12-11-13-32-84)188-137(228)106(192-135(226)103(75-198)172-115(205)73-155)78-239-118(210)44-14-9-8-10-19-57-150/h11-13,31-32,74,79-83,86-110,119,198-200H,8-10,14-30,33-73,75-78,151-155H2,1-7H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,166,170)(H,171,229)(H,172,205)(H,173,211)(H,174,213)(H,175,216)(H,176,217)(H,177,227)(H,178,218)(H,179,212)(H,180,225)(H,181,230)(H,182,232)(H,183,214)(H,184,222)(H,185,231)(H,186,215)(H,187,224)(H,188,228)(H,189,219)(H,190,220)(H,191,223)(H,192,226)(H,193,221)(H,206,207)(H,208,209)(H,237,238)(H4,160,161,167)(H4,162,163,168)(H4,164,165,169)/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-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 80n/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