Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL1793829
Molecular formulaC55H80N14O11S
IUPAC name(2S,3aS,7aS)-1-[1-[(3R)-2-[(2S,5S)-5-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(hydroxymethyl)-4-oxo-6-thiophen-2-ylhexanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular weight1145.39
Hydrogen bond acceptor16
Hydrogen bond donor11
XlogP-3.7
SynonymsBDBM50408817
Inchi KeyFZFMUAZXNFWNCL-NHHPSZOVSA-N
Inchi IDInChI=1S/C55H80N14O11S/c1-31(69-41-16-5-4-11-33(41)23-45(69)53(79)80)43-22-32-10-2-3-12-34(32)28-67(43)50(76)35(30-70)24-46(72)40(26-37-13-9-21-81-37)64-47(73)27-63-49(75)44-25-36(71)29-68(44)52(78)42-17-8-20-66(42)51(77)39(15-7-19-62-55(59)60)65-48(74)38(56)14-6-18-61-54(57)58/h2-3,9-10,12-13,21,33,35-36,38-45,70-71H,1,4-8,11,14-20,22-30,56H2,(H,63,75)(H,64,73)(H,65,74)(H,79,80)(H4,57,58,61)(H4,59,60,62)/t33-,35-,36+,38+,39-,40-,41-,42-,43+,44-,45-/m0/s1
PubChem CID56668285
ChEMBLCHEMBL1793829
IUPHARN/A
BindingDB50408817
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
90853B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337
90855B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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