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

NameCID 44139844
Molecular formulaC143H226N40O39S
IUPAC name(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3161.68
Hydrogen bond acceptor47
Hydrogen bond donor47
XlogP-10.4
SynonymsN/A
Inchi KeyPEQQCHXPRHBGBP-GIJPRFPSSA-N
Inchi IDInChI=1S/C143H226N40O39S/c1-17-76(10)114(179-109(192)66-156-121(202)103(64-110(193)194)173-136(217)105(68-184)176-120(201)89(147)63-85-67-183(15)71-157-85)140(221)174-102(59-81-29-19-18-20-30-81)134(215)182-115(80(14)187)141(222)175-104(65-111(195)196)133(214)178-107(70-186)137(218)172-101(62-84-40-46-88(190)47-41-84)132(213)177-106(69-185)135(216)164-94(35-28-55-155-143(152)153)127(208)170-99(60-82-36-42-86(188)43-37-82)130(211)163-93(34-27-54-154-142(150)151)125(206)161-90(31-21-24-51-144)123(204)165-95(48-49-108(148)191)128(209)166-96(50-56-223-16)122(203)159-79(13)119(200)180-112(74(6)7)138(219)167-92(33-23-26-53-146)124(205)162-91(32-22-25-52-145)126(207)171-100(61-83-38-44-87(189)45-39-83)131(212)169-98(58-73(4)5)129(210)160-77(11)117(198)158-78(12)118(199)181-113(75(8)9)139(220)168-97(116(149)197)57-72(2)3/h18-20,29-30,36-47,67,71-80,89-107,112-115,184-190H,17,21-28,31-35,48-66,68-70,144-147H2,1-16H3,(H2,148,191)(H2,149,197)(H,156,202)(H,158,198)(H,159,203)(H,160,210)(H,161,206)(H,162,205)(H,163,211)(H,164,216)(H,165,204)(H,166,209)(H,167,219)(H,168,220)(H,169,212)(H,170,208)(H,171,207)(H,172,218)(H,173,217)(H,174,221)(H,175,222)(H,176,201)(H,177,213)(H,178,214)(H,179,192)(H,180,200)(H,181,199)(H,182,215)(H,193,194)(H,195,196)(H4,150,151,154)(H4,152,153,155)/t76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,112-,113-,114-,115-/m0/s1
PubChem CID44139844
ChEMBLCHEMBL524675
IUPHARN/A
BindingDB50250062
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
257872Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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