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 ●DMFold ●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

NameCHEMBL427941
Molecular formulaC151H247N45O43S
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-[[(3R,6S,9S,18R)-18-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R,3R)-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]carbamoyl]-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-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 weight3412.97
Hydrogen bond acceptor50
Hydrogen bond donor50
XlogP-14.3
SynonymsN/A
Inchi KeyJXHJRUFXGUEHDK-VFDQBBEFSA-N
Inchi IDInChI=1S/C151H247N45O43S/c1-17-78(11)118(194-123(214)81(14)171-135(226)105(68-115(208)209)182-122(213)80(13)170-124(215)88(154)64-84-39-43-86(201)44-40-84)147(238)188-103(65-83-31-20-19-21-32-83)140(231)196-120(82(15)200)148(239)189-104(67-112(157)205)139(230)192-109(73-199)144(235)185-102(66-85-41-45-87(202)46-42-85)138(229)178-94(38-30-59-168-151(163)164)128(219)176-92(34-23-26-55-153)134(225)193-117(77(9)10)145(236)187-99(61-74(3)4)125(216)169-70-114(207)172-95(47-50-110(155)203)130(221)184-101(63-76(7)8)137(228)191-108(72-198)143(234)180-97-49-52-113(206)165-56-27-24-35-91(175-126(217)90(33-22-25-54-152)174-127(218)93(177-131(97)222)37-29-58-167-150(161)162)129(220)183-100(62-75(5)6)136(227)179-96(48-51-111(156)204)132(223)186-106(69-116(210)211)141(232)195-119(79(12)18-2)146(237)181-98(53-60-240-16)133(224)190-107(71-197)142(233)173-89(121(158)212)36-28-57-166-149(159)160/h19-21,31-32,39-46,74-82,88-109,117-120,197-202H,17-18,22-30,33-38,47-73,152-154H2,1-16H3,(H2,155,203)(H2,156,204)(H2,157,205)(H2,158,212)(H,165,206)(H,169,216)(H,170,215)(H,171,226)(H,172,207)(H,173,233)(H,174,218)(H,175,217)(H,176,219)(H,177,222)(H,178,229)(H,179,227)(H,180,234)(H,181,237)(H,182,213)(H,183,220)(H,184,221)(H,185,235)(H,186,223)(H,187,236)(H,188,238)(H,189,239)(H,190,224)(H,191,228)(H,192,230)(H,193,225)(H,194,214)(H,195,232)(H,196,231)(H,208,209)(H,210,211)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t78-,79+,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-,117-,118-,119+,120-/m0/s1
PubChem CID44376115
ChEMBLCHEMBL427941
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
162326Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218