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

NameCHEMBL2179463
Molecular formulaC198H194F156N26P26
IUPAC name1-[[3-[[4-[1-[[3-[4-[1-[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-5-[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(4-ethylpyridin-1-ium-1-yl)pyridin-1-ium;hexacosahexafluorophosphate
Molecular weight6706.98
Hydrogen bond acceptor182
Hydrogen bond donor0
XlogPNone
SynonymsN/A
Inchi KeyMIDPLAMGMZXRIW-UHFFFAOYSA-N
Inchi IDInChI=1S/C198H194N26.26F6P/c1-9-155-17-115-222(116-18-155)196-67-113-221(114-68-196)150-167-131-165(148-212-95-45-185(46-96-212)178-31-81-205(16-8)82-32-178)130-166(132-167)149-216-103-53-189(54-104-216)193-61-111-220(112-62-193)154-171-134-170(153-219-109-59-192(60-110-219)188-51-101-215(102-52-188)147-164-128-160(143-210-91-41-183(42-92-210)176-27-77-203(14-6)78-28-176)123-161(129-164)144-211-93-43-184(44-94-211)177-29-79-204(15-7)80-30-177)137-198(138-171)224-119-65-195(66-120-224)194-63-117-223(118-64-194)197-135-168(151-217-105-55-190(56-106-217)186-47-97-213(98-48-186)145-162-124-156(139-206-83-33-179(34-84-206)172-19-69-199(10-2)70-20-172)121-157(125-162)140-207-85-35-180(36-86-207)173-21-71-200(11-3)72-22-173)133-169(136-197)152-218-107-57-191(58-108-218)187-49-99-214(100-50-187)146-163-126-158(141-208-87-37-181(38-88-208)174-23-73-201(12-4)74-24-174)122-159(127-163)142-209-89-39-182(40-90-209)175-25-75-202(13-5)76-26-175;26*1-7(2,3,4,5)6/h17-138H,9-16,139-154H2,1-8H3;;;;;;;;;;;;;;;;;;;;;;;;;;/q+26;26*-1
PubChem CID71453766
ChEMBLCHEMBL2179463
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis 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
206102C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352
206103C-X-C chemokine receptor type 5P32302CXCR5Homo sapiens (Human)372

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