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 56647929
Molecular formulaC98H134N24O22
IUPAC name2-[4-[2-[[6-[[(2S)-1,4-bis[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight2000.3
Hydrogen bond acceptor28
Hydrogen bond donor23
XlogP-5.8
SynonymsN/A
Inchi KeyARTXPBGRIIABDM-QUUDREPISA-N
Inchi IDInChI=1S/C98H134N24O22/c1-117-78(93(141)113-71(18-10-38-106-97(99)100)91(139)115-73(52-63-23-29-65-14-5-7-16-67(65)48-63)89(137)108-55-82(127)111-76(95(117)143)50-61-25-31-69(123)32-26-61)20-12-36-103-81(126)54-75(110-80(125)22-4-3-9-35-104-84(129)57-119-40-42-120(58-85(130)131)44-46-122(60-87(134)135)47-45-121(43-41-119)59-86(132)133)88(136)105-37-13-21-79-94(142)114-72(19-11-39-107-98(101)102)92(140)116-74(53-64-24-30-66-15-6-8-17-68(66)49-64)90(138)109-56-83(128)112-77(96(144)118(79)2)51-62-27-33-70(124)34-28-62/h5-8,14-17,23-34,48-49,71-79,123-124H,3-4,9-13,18-22,35-47,50-60H2,1-2H3,(H,103,126)(H,104,129)(H,105,136)(H,108,137)(H,109,138)(H,110,125)(H,111,127)(H,112,128)(H,113,141)(H,114,142)(H,115,139)(H,116,140)(H,130,131)(H,132,133)(H,134,135)(H4,99,100,106)(H4,101,102,107)/t71-,72-,73-,74-,75-,76+,77+,78+,79+/m0/s1
PubChem CID56647929
ChEMBLCHEMBL1949887
IUPHARN/A
BindingDB50363980
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
12760C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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