Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameBDBM86050
Molecular formulaC159H258N46O47S
IUPAC name(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(3R)-1-[[(2S)-6-amino-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)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-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]-1-oxopropan-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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3598.15
Hydrogen bond acceptor56
Hydrogen bond donor53
XlogP-18.9
SynonymsAc-L-His-L-Ser-L-Asp-L-Ala-L-Val-L-Phe-L-Thr-L-Glu-L-Asn-L-Tyr-L-Thr-L-Lys-L-Leu-L-Arg-L-Lys-L-Gln-L-Nle-L-Ala-L-Ala-L-Lys-L-Lys(1)-L-Tyr-L-Leu-L-Asn-L-Asp(1)-L-Leu-L-Lys-L-Lys-Gly-Gly-L-Thr-NH2
Inchi KeyCWBNKITVHKWIPK-IPDDUYMBSA-N
Inchi IDInChI=1S/C159H258N46O47S/c1-79(2)63-106(191-141(235)101(40-25-31-60-165)189-157(251)128(87(13)208)204-153(247)110(68-92-44-48-95(212)49-45-92)195-150(244)113(70-119(167)214)196-143(237)104(51-53-123(218)219)190-158(252)129(88(14)209)205-154(248)111(66-90-33-18-17-19-34-90)200-156(250)126(82(7)8)203-133(227)85(11)179-144(238)115(72-124(220)221)199-155(249)117(77-206)201-149(243)112(180-89(15)210)69-93-74-172-78-176-93)145(239)186-102(41-32-61-173-159(170)171)139(233)183-98(37-22-28-57-162)138(232)187-103(50-52-118(166)213)142(236)188-105(54-62-253-16)135(229)178-83(9)131(225)177-84(10)132(226)181-97(36-21-27-56-161)136(230)184-100(39-24-30-59-164)140(234)194-109(67-91-42-46-94(211)47-43-91)148(242)192-108(65-81(5)6)147(241)197-114(71-120(168)215)151(245)198-116(73-125(222)223)152(246)193-107(64-80(3)4)146(240)185-99(38-23-29-58-163)137(231)182-96(35-20-26-55-160)134(228)175-75-121(216)174-76-122(217)202-127(86(12)207)130(169)224/h17-19,33-34,42-49,74,78-88,96-117,126-129,206-209,211-212H,20-32,35-41,50-73,75-77,160-165H2,1-16H3,(H2,166,213)(H2,167,214)(H2,168,215)(H2,169,224)(H,172,176)(H,174,216)(H,175,228)(H,177,225)(H,178,229)(H,179,238)(H,180,210)(H,181,226)(H,182,231)(H,183,233)(H,184,230)(H,185,240)(H,186,239)(H,187,232)(H,188,236)(H,189,251)(H,190,252)(H,191,235)(H,192,242)(H,193,246)(H,194,234)(H,195,244)(H,196,237)(H,197,241)(H,198,245)(H,199,249)(H,200,250)(H,201,243)(H,202,217)(H,203,227)(H,204,247)(H,205,248)(H,218,219)(H,220,221)(H,222,223)(H4,170,171,173)/t83-,84-,85-,86?,87+,88+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,126-,127-,128?,129-/m0/s1
PubChem CID91899075
ChEMBLN/A
IUPHARN/A
BindingDB86050
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
555672Vasoactive intestinal polypeptide receptor 1P32241VIPR1Homo sapiens (Human)457
51961Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438

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