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

NameCHEMBL3953851
Molecular formulaC72H117N25O17S2
IUPAC name(2S)-2-[[(2S)-2-[[2-[4-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethyl]piperazin-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular weight1669.01
Hydrogen bond acceptor24
Hydrogen bond donor21
XlogP-4.7
SynonymsN/A
Inchi KeyATIYYLIQDCZYJR-MFMXZXEPSA-N
Inchi IDInChI=1S/C72H117N25O17S2/c1-40(2)27-51(68(111)89-48(62(74)105)18-26-115-9)91-69(112)53(29-45-31-77-38-83-45)87-58(102)33-82-71(114)61(41(3)4)94-63(106)42(5)85-67(110)52(28-44-30-80-47-14-11-10-13-46(44)47)92-66(109)50(16-17-56(73)100)90-65(108)49(15-12-19-79-72(75)76)86-60(104)35-97-24-22-96(23-25-97)21-20-78-57(101)32-81-64(107)55(37-116-39-84-43(6)99)93-70(113)54(36-98)88-59(103)34-95(7)8/h10-11,13-14,30-31,38,40-42,48-55,61,80,98H,12,15-29,32-37,39H2,1-9H3,(H2,73,100)(H2,74,105)(H,77,83)(H,78,101)(H,81,107)(H,82,114)(H,84,99)(H,85,110)(H,86,104)(H,87,102)(H,88,103)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,113)(H,94,106)(H4,75,76,79)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,61-/m0/s1
PubChem CID134145096
ChEMBLCHEMBL3953851
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.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
548037Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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