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

You can:

Ligand

NameCHEMBL1791239
Molecular formulaC146H240N44O42S
IUPAC name(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(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]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Molecular weight3315.85
Hydrogen bond acceptor49
Hydrogen bond donor49
XlogP-14.6
SynonymsN/A
Inchi KeyCTGQJQZHYFZJEE-GEWCFVQXSA-N
Inchi IDInChI=1S/C146H240N44O42S/c1-19-74(11)113(188-120(209)79(16)165-129(218)101(64-110(201)202)176-119(208)77(14)164-121(210)86(149)60-82-38-42-84(195)43-39-82)142(231)182-99(61-81-31-22-21-23-32-81)135(224)190-115(80(17)194)143(232)183-100(63-108(152)199)134(223)186-105(69-193)139(228)180-98(62-83-40-44-85(196)45-41-83)133(222)173-91(37-30-55-162-146(158)159)123(212)172-89(34-25-27-52-148)128(217)187-112(73(9)10)140(229)167-76(13)117(206)163-66-109(200)168-92(46-48-106(150)197)125(214)178-97(59-72(7)8)132(221)185-103(67-191)137(226)166-78(15)118(207)170-90(36-29-54-161-145(156)157)122(211)171-88(33-24-26-51-147)124(213)177-96(58-71(5)6)131(220)179-95(57-70(3)4)130(219)174-93(47-49-107(151)198)126(215)181-102(65-111(203)204)136(225)189-114(75(12)20-2)141(230)175-94(50-56-233-18)127(216)184-104(68-192)138(227)169-87(116(153)205)35-28-53-160-144(154)155/h21-23,31-32,38-45,70-80,86-105,112-115,191-196H,19-20,24-30,33-37,46-69,147-149H2,1-18H3,(H2,150,197)(H2,151,198)(H2,152,199)(H2,153,205)(H,163,206)(H,164,210)(H,165,218)(H,166,226)(H,167,229)(H,168,200)(H,169,227)(H,170,207)(H,171,211)(H,172,212)(H,173,222)(H,174,219)(H,175,230)(H,176,208)(H,177,213)(H,178,214)(H,179,220)(H,180,228)(H,181,215)(H,182,231)(H,183,232)(H,184,216)(H,185,221)(H,186,223)(H,187,217)(H,188,209)(H,189,225)(H,190,224)(H,201,202)(H,203,204)(H4,154,155,160)(H4,156,157,161)(H4,158,159,162)/t74-,75-,76-,77-,78-,79-,80+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,112-,113-,114-,115-/m0/s1
PubChem CID56661213
ChEMBLCHEMBL1791239
IUPHARN/A
BindingDBN/A
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

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
50091Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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