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

NameCHEMBL3272533
Molecular formulaC72H93N13O16
IUPAC nameacetic acid;benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
Molecular weight1396.61
Hydrogen bond acceptor17
Hydrogen bond donor14
XlogPNone
SynonymsN/A
Inchi KeyANLQMFHTFIBUJB-NHTMNBIMSA-N
Inchi IDInChI=1S/C70H89N13O14.C2H4O2/c1-5-73-67(92)60-23-15-33-83(60)68(93)53(22-14-32-74-69(71)72)76-61(86)54(34-43(2)3)77-62(87)55(36-45-26-30-50(95-4)31-27-45)78-63(88)56(35-44-24-28-49(85)29-25-44)79-65(90)58(39-84)81-64(89)57(37-48-38-75-52-21-13-12-20-51(48)52)80-66(91)59(42-96-40-46-16-8-6-9-17-46)82-70(94)97-41-47-18-10-7-11-19-47;1-2(3)4/h6-13,16-21,24-31,38,43,53-60,75,84-85H,5,14-15,22-23,32-37,39-42H2,1-4H3,(H,73,92)(H,76,86)(H,77,87)(H,78,88)(H,79,90)(H,80,91)(H,81,89)(H,82,94)(H4,71,72,74);1H3,(H,3,4)/t53-,54-,55+,56-,57-,58-,59-,60-;/m0./s1
PubChem CID90677589
ChEMBLCHEMBL3272533
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
9666Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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