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

NameCHEMBL1791238
Molecular formulaC149H248N44O40S
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]-1-oxobutan-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 weight3327.95
Hydrogen bond acceptor47
Hydrogen bond donor48
XlogP-9.6
SynonymsN/A
Inchi KeyNBONFYPENOQYOE-LPYSECNISA-N
Inchi IDInChI=1S/C149H248N44O40S/c1-21-78(14)116(191-122(209)82(18)168-133(220)106(68-114(204)205)179-121(208)80(16)167-123(210)89(152)64-85-41-45-87(198)46-42-85)145(232)185-104(65-84-34-25-24-26-35-84)139(226)193-118(83(19)197)146(233)186-105(67-112(155)202)138(225)189-109(72-196)142(229)183-103(66-86-43-47-88(199)48-44-86)137(224)176-95(40-33-58-165-149(161)162)127(214)175-93(37-28-30-55-151)132(219)190-115(77(12)13)143(230)184-99(60-73(4)5)124(211)166-69-113(203)170-96(49-51-110(153)200)129(216)181-102(63-76(10)11)136(223)188-107(70-194)140(227)169-81(17)120(207)173-94(39-32-57-164-148(159)160)126(213)174-92(36-27-29-54-150)128(215)180-101(62-75(8)9)135(222)182-100(61-74(6)7)134(221)177-97(50-52-111(154)201)130(217)171-90(23-3)125(212)192-117(79(15)22-2)144(231)178-98(53-59-234-20)131(218)187-108(71-195)141(228)172-91(119(156)206)38-31-56-163-147(157)158/h24-26,34-35,41-48,73-83,89-109,115-118,194-199H,21-23,27-33,36-40,49-72,150-152H2,1-20H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,206)(H,166,211)(H,167,210)(H,168,220)(H,169,227)(H,170,203)(H,171,217)(H,172,228)(H,173,207)(H,174,213)(H,175,214)(H,176,224)(H,177,221)(H,178,231)(H,179,208)(H,180,215)(H,181,216)(H,182,222)(H,183,229)(H,184,230)(H,185,232)(H,186,233)(H,187,218)(H,188,223)(H,189,225)(H,190,219)(H,191,209)(H,192,212)(H,193,226)(H,204,205)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/t78-,79-,80-,81-,82-,83+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,115-,116-,117-,118-/m0/s1
PubChem CID56681649
ChEMBLCHEMBL1791238
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
219340Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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