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Ligand

NameCID 44588336
Molecular formulaC152H233N41O44
IUPAC name(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-acetamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Molecular weight3338.78
Hydrogen bond acceptor49
Hydrogen bond donor49
XlogP-13.7
SynonymsN/A
Inchi KeyADJJGOQHOCYWMY-JIZPBCELSA-N
Inchi IDInChI=1S/C152H233N41O44/c1-18-79(10)122(149(235)184-105(60-87-34-21-19-22-35-87)137(223)171-83(14)129(215)179-108(63-90-66-163-95-39-26-25-38-93(90)95)140(226)181-104(59-76(4)5)141(227)190-120(77(6)7)147(233)178-97(40-27-30-54-153)131(217)164-68-114(202)172-96(125(157)211)43-33-57-162-152(158)159)192-136(222)102(48-51-113(156)201)177-135(221)99(41-28-31-55-154)174-127(213)81(12)168-126(212)80(11)170-134(220)98(42-29-32-56-161-86(17)199)173-115(203)69-165-133(219)101(50-53-118(207)208)176-138(224)103(58-75(2)3)180-139(225)106(62-89-44-46-92(200)47-45-89)182-144(230)110(71-194)186-146(232)112(73-196)187-148(234)121(78(8)9)191-143(229)109(65-119(209)210)183-145(231)111(72-195)188-151(237)124(85(16)198)193-142(228)107(61-88-36-23-20-24-37-88)185-150(236)123(84(15)197)189-116(204)70-166-132(218)100(49-52-117(205)206)175-128(214)82(13)169-130(216)94(155)64-91-67-160-74-167-91/h19-26,34-39,44-47,66-67,74-85,94,96-112,120-124,163,194-198,200H,18,27-33,40-43,48-65,68-73,153-155H2,1-17H3,(H2,156,201)(H2,157,211)(H,160,167)(H,161,199)(H,164,217)(H,165,219)(H,166,218)(H,168,212)(H,169,216)(H,170,220)(H,171,223)(H,172,202)(H,173,203)(H,174,213)(H,175,214)(H,176,224)(H,177,221)(H,178,233)(H,179,215)(H,180,225)(H,181,226)(H,182,230)(H,183,231)(H,184,235)(H,185,236)(H,186,232)(H,187,234)(H,188,237)(H,189,204)(H,190,227)(H,191,229)(H,192,222)(H,193,228)(H,205,206)(H,207,208)(H,209,210)(H4,158,159,162)/t79-,80-,81-,82-,83-,84+,85+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,120-,121-,122-,123-,124-/m0/s1
PubChem CID44588336
ChEMBLCHEMBL526145
IUPHARN/A
BindingDB50273766
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
2367Glucagon-like peptide 1 receptorP43220GLP1RHomo sapiens (Human)463

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