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

NameCHEMBL1791240
Molecular formulaC147H242N44O42
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]-1-oxopropan-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]-4-methyl-1-oxopentan-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 weight3297.82
Hydrogen bond acceptor48
Hydrogen bond donor49
XlogP-13.9
SynonymsN/A
Inchi KeyDSNPJSXOYLBPBK-BEGUDZGQSA-N
Inchi IDInChI=1S/C147H242N44O42/c1-20-75(13)114(142(231)168-79(17)120(209)185-105(68-193)139(228)170-88(117(154)206)36-29-53-161-145(155)156)190-137(226)103(65-112(204)205)181-128(217)94(48-50-108(152)199)175-131(220)96(57-71(5)6)179-132(221)97(58-72(7)8)177-126(215)89(34-25-27-51-148)172-124(213)91(37-30-54-162-146(157)158)171-118(207)78(16)167-138(227)104(67-192)186-133(222)98(59-73(9)10)178-127(216)93(47-49-107(151)198)169-110(201)66-164-123(212)95(56-70(3)4)182-141(230)113(74(11)12)188-129(218)90(35-26-28-52-149)173-125(214)92(38-31-55-163-147(159)160)174-134(223)99(62-84-41-45-86(197)46-42-84)180-140(229)106(69-194)187-135(224)101(63-109(153)200)184-144(233)116(81(19)195)191-136(225)100(61-82-32-23-22-24-33-82)183-143(232)115(76(14)21-2)189-121(210)80(18)166-130(219)102(64-111(202)203)176-119(208)77(15)165-122(211)87(150)60-83-39-43-85(196)44-40-83/h22-24,32-33,39-46,70-81,87-106,113-116,192-197H,20-21,25-31,34-38,47-69,148-150H2,1-19H3,(H2,151,198)(H2,152,199)(H2,153,200)(H2,154,206)(H,164,212)(H,165,211)(H,166,219)(H,167,227)(H,168,231)(H,169,201)(H,170,228)(H,171,207)(H,172,213)(H,173,214)(H,174,223)(H,175,220)(H,176,208)(H,177,215)(H,178,216)(H,179,221)(H,180,229)(H,181,217)(H,182,230)(H,183,232)(H,184,233)(H,185,209)(H,186,222)(H,187,224)(H,188,218)(H,189,210)(H,190,226)(H,191,225)(H,202,203)(H,204,205)(H4,155,156,161)(H4,157,158,162)(H4,159,160,163)/t75-,76-,77-,78-,79-,80-,81+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-/m0/s1
PubChem CID56674995
ChEMBLCHEMBL1791240
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
67800Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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