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

NameCHEMBL1791228
Molecular formulaC150H248N44O42S
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-[[(2S)-1-[[(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]-1-oxopropan-2-yl]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 weight3371.96
Hydrogen bond acceptor49
Hydrogen bond donor49
XlogP-12.8
SynonymsN/A
Inchi KeyJVLSTDAFGYBVAD-OLSARMJCSA-N
Inchi IDInChI=1S/C150H248N44O42S/c1-21-77(13)116(192-123(212)82(18)169-133(222)105(67-113(204)205)179-122(211)79(15)167-124(213)89(153)63-85-40-44-87(199)45-41-85)146(235)186-103(64-84-33-24-23-25-34-84)139(228)194-118(83(19)198)147(236)187-104(66-112(156)203)138(227)190-109(71-197)143(232)183-102(65-86-42-46-88(200)47-43-86)137(226)176-94(39-32-57-166-150(162)163)126(215)175-92(36-27-29-54-152)131(220)191-115(76(11)12)144(233)185-98(59-72(3)4)132(221)168-80(16)121(210)173-95(48-50-110(154)201)128(217)181-101(62-75(9)10)136(225)189-107(69-195)141(230)170-81(17)120(209)172-93(38-31-56-165-149(160)161)125(214)174-91(35-26-28-53-151)127(216)180-100(61-74(7)8)135(224)182-99(60-73(5)6)134(223)177-96(49-51-111(155)202)129(218)184-106(68-114(206)207)140(229)193-117(78(14)22-2)145(234)178-97(52-58-237-20)130(219)188-108(70-196)142(231)171-90(119(157)208)37-30-55-164-148(158)159/h23-25,33-34,40-47,72-83,89-109,115-118,195-200H,21-22,26-32,35-39,48-71,151-153H2,1-20H3,(H2,154,201)(H2,155,202)(H2,156,203)(H2,157,208)(H,167,213)(H,168,221)(H,169,222)(H,170,230)(H,171,231)(H,172,209)(H,173,210)(H,174,214)(H,175,215)(H,176,226)(H,177,223)(H,178,234)(H,179,211)(H,180,216)(H,181,217)(H,182,224)(H,183,232)(H,184,218)(H,185,233)(H,186,235)(H,187,236)(H,188,219)(H,189,225)(H,190,227)(H,191,220)(H,192,212)(H,193,229)(H,194,228)(H,204,205)(H,206,207)(H4,158,159,164)(H4,160,161,165)(H4,162,163,166)/t77-,78-,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 CID56664663
ChEMBLCHEMBL1791228
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
161038Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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