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

NameCID 136859397
Molecular formulaC43H32N10Na4O17S4
IUPAC nametetrasodium;4-[[1-methyl-4-[[4-[[[[5-[[1-methyl-5-[(8-sulfo-4-sulfonatonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]amino]-oxidomethylidene]amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate
Molecular weight1180.98
Hydrogen bond acceptor18
Hydrogen bond donor8
XlogPNone
SynonymsN/A
Inchi KeyABDIWGRATHZIPB-UHFFFAOYSA-J
Inchi IDInChI=1S/C43H36N10O17S4.4Na/c1-52-19-23(15-31(52)41(56)50-27-9-11-33(71(59,60)61)25-5-3-7-35(37(25)27)73(65,66)67)46-39(54)29-13-21(17-44-29)48-43(58)49-22-14-30(45-18-22)40(55)47-24-16-32(53(2)20-24)42(57)51-28-10-12-34(72(62,63)64)26-6-4-8-36(38(26)28)74(68,69)70;;;;/h3-20,44-45H,1-2H3,(H,46,54)(H,47,55)(H,50,56)(H,51,57)(H2,48,49,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4
PubChem CID136859397
ChEMBLCHEMBL264470
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.
Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
755C-C chemokine receptor type 2P41597CCR2Homo sapiens (Human)374
756C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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