Zhang Lab

National University of Singapore

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

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL2369758
Molecular formula	C60H71N13O9S2
IUPAC name	(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-11-methyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight	1182.43
Hydrogen bond acceptor	14
Hydrogen bond donor	12
XlogP	3.3
Synonyms	N/A
Inchi Key	CAOPMDVFFKIBHG-WKHKIOIGSA-N
Inchi ID	InChI=1S/C60H71N13O9S2/c1-34(74)52-59(81)71-50(56(78)67-46(53(63)75)27-39-30-65-44-17-7-5-15-41(39)44)33-84-83-32-49(70-54(76)43(62)25-35-20-21-37-13-3-4-14-38(37)24-35)57(79)68-47(26-36-12-11-23-64-29-36)55(77)69-48(28-40-31-66-45-18-8-6-16-42(40)45)60(82)73(2)51(58(80)72-52)19-9-10-22-61/h3-8,11-18,20-21,23-24,29-31,34,43,46-52,65-66,74H,9-10,19,22,25-28,32-33,61-62H2,1-2H3,(H2,63,75)(H,67,78)(H,68,79)(H,69,77)(H,70,76)(H,71,81)(H,72,80)/t34-,43-,46-,47-,48+,49-,50+,51-,52+/m0/s1
PubChem CID	73351517
ChEMBL	CHEMBL2369758
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This 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:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
37395	Somatostatin receptor type 1	P30872	SSTR1	Homo sapiens (Human)	391
37391	Somatostatin receptor type 2	P30874	SSTR2	Homo sapiens (Human)	369
37394	Somatostatin receptor type 3	P32745	SSTR3	Homo sapiens (Human)	418
37392	Somatostatin receptor type 4	P31391	SSTR4	Homo sapiens (Human)	388
37393	Somatostatin receptor type 5	P35346	SSTR5	Homo sapiens (Human)	364

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