Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL1791208
Molecular formula	C151H247N45O43S
IUPAC name	(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2R,5S,8S,17R)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(carboxymethyl)-5-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight	3412.97
Hydrogen bond acceptor	50
Hydrogen bond donor	50
XlogP	-14.9
Synonyms	N/A
Inchi Key	LMQHLJQEGGEMOG-PSBSXYBFSA-N
Inchi ID	InChI=1S/C151H247N45O43S/c1-17-79(12)119(147(238)181-98(52-59-240-16)133(224)191-109(72-198)144(235)173-89(121(158)212)35-27-56-166-149(159)160)195-142(233)107(69-117(210)211)188-131(222)96(47-50-112(156)204)180-136(227)100(61-75(4)5)184-137(228)101(62-76(6)7)182-129(220)91(32-21-24-53-152)177-126(217)93(36-28-57-167-150(161)162)175-123(214)81(14)171-143(234)108(71-197)192-138(229)102(63-77(8)9)183-130(221)95(46-49-111(155)203)172-115(207)70-169-125(216)99(60-74(2)3)189-146(237)118(78(10)11)194-134(225)92(33-22-25-54-153)178-127(218)94(37-29-58-168-151(163)164)179-139(230)103(66-85-40-44-87(202)45-41-85)186-145(236)110(73-199)193-140(231)105(67-113(157)205)190-148(239)120(82(15)200)196-141(232)104(65-83-30-19-18-20-31-83)185-128(219)90-34-23-26-55-165-114(206)51-48-97(176-124(215)88(154)64-84-38-42-86(201)43-39-84)132(223)187-106(68-116(208)209)135(226)170-80(13)122(213)174-90/h18-20,30-31,38-45,74-82,88-110,118-120,197-202H,17,21-29,32-37,46-73,152-154H2,1-16H3,(H2,155,203)(H2,156,204)(H2,157,205)(H2,158,212)(H,165,206)(H,169,216)(H,170,226)(H,171,234)(H,172,207)(H,173,235)(H,174,213)(H,175,214)(H,176,215)(H,177,217)(H,178,218)(H,179,230)(H,180,227)(H,181,238)(H,182,220)(H,183,221)(H,184,228)(H,185,219)(H,186,236)(H,187,223)(H,188,222)(H,189,237)(H,190,239)(H,191,224)(H,192,229)(H,193,231)(H,194,225)(H,195,233)(H,196,232)(H,208,209)(H,210,211)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t79-,80-,81-,82+,88+,89-,90-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,118-,119-,120-/m0/s1
PubChem CID	56664721
ChEMBL	CHEMBL1791208
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This 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

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
191197	Growth hormone-releasing hormone receptor	Q02644	Ghrhr	Rattus norvegicus (Rat)	464

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417