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

NameCHEMBL3928465
Molecular formulaC64H82FN17O13
IUPAC name(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
Molecular weight1316.46
Hydrogen bond acceptor15
Hydrogen bond donor18
XlogP1.3
SynonymsBDBM50196438
SCHEMBL12626566
Inchi KeyAHGOKONQDBKFQJ-CEEUSAPOSA-N
Inchi IDInChI=1S/C64H82FN17O13/c1-33(2)25-48(57(89)74-46(19-12-24-70-63(68)69-5)56(88)75-47(55(67)87)28-38-31-71-44-17-10-7-14-41(38)44)79-64(95)82-81-61(93)51(27-37-13-6-9-16-43(37)65)78-62(94)54(34(3)83)80-60(92)52(30-53(66)86)77-59(91)50(29-39-32-72-45-18-11-8-15-42(39)45)76-58(90)49(73-35(4)84)26-36-20-22-40(85)23-21-36/h6-11,13-18,20-23,31-34,46-52,54,71-72,83,85H,12,19,24-30H2,1-5H3,(H2,66,86)(H2,67,87)(H,73,84)(H,74,89)(H,75,88)(H,76,90)(H,77,91)(H,78,94)(H,80,92)(H,81,93)(H3,68,69,70)(H2,79,82,95)/t34-,46+,47+,48+,49-,50-,51+,52+,54+/m1/s1
PubChem CID25075963
ChEMBLCHEMBL3928465
IUPHARN/A
BindingDB50196438
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
536076KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
536077KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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