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

NameCHEMBL2112245
Molecular formulaC74H92FN15O17S2
IUPAC name(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-37-amino-34-(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-19-[(4-fluorophenyl)methyl]-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Molecular weight1546.76
Hydrogen bond acceptor22
Hydrogen bond donor19
XlogP-0.3
SynonymsBDBM50409026
Inchi KeyAJVHBIHBNFGOHB-BZDRKYDISA-N
Inchi IDInChI=1S/C74H92FN15O17S2/c1-40(92)61-72(104)86-55(32-44-20-10-5-11-21-44)70(102)90-62(41(2)93)73(105)87-58(37-91)71(103)88-59(74(106)107)39-109-108-38-49(77)63(95)80-51(24-14-15-29-76)64(96)85-57(35-60(78)94)68(100)82-52(30-42-16-6-3-7-17-42)65(97)81-53(31-43-18-8-4-9-19-43)66(98)84-56(34-46-36-79-50-23-13-12-22-48(46)50)67(99)83-54(69(101)89-61)33-45-25-27-47(75)28-26-45/h3-13,16-23,25-28,36,40-41,49,51-59,61-62,79,91-93H,14-15,24,29-35,37-39,76-77H2,1-2H3,(H2,78,94)(H,80,95)(H,81,97)(H,82,100)(H,83,99)(H,84,98)(H,85,96)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)(H,106,107)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62+/m1/s1
PubChem CID71458000
ChEMBLCHEMBL2112245
IUPHARN/A
BindingDB50409026
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
7265Substance-K receptorP21452TACR2Homo sapiens (Human)398
7266Substance-P receptorP25103TACR1Homo sapiens (Human)407

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417