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	BDBM85009
Molecular formula	C50H66N12O12S2
IUPAC name	(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight	1091.27
Hydrogen bond acceptor	16
Hydrogen bond donor	13
XlogP	1.1
Synonyms	H2N-4-NO2-Phe-c[Cys-Tyr-D-Trp-Lys-Val-Cys]-Tyr-Nh2
Inchi Key	NCIPPDSFKHCPHA-BMQYBSIVSA-N
Inchi ID	InChI=1S/C50H66N12O12S2/c1-26(2)41-50(72)59-40(49(71)61-42(27(3)63)43(53)65)25-76-75-24-39(58-44(66)34(52)20-28-11-15-31(16-12-28)62(73)74)48(70)56-37(21-29-13-17-32(64)18-14-29)46(68)57-38(22-30-23-54-35-9-5-4-8-33(30)35)47(69)55-36(45(67)60-41)10-6-7-19-51/h4-5,8-9,11-18,23,26-27,34,36-42,54,63-64H,6-7,10,19-22,24-25,51-52H2,1-3H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t27-,34-,36-,37-,38+,39-,40+,41+,42+/m0/s1
PubChem CID	57339956
ChEMBL	N/A
IUPHAR	N/A
BindingDB	85009
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
219837	Somatostatin receptor type 1	P28646	Sstr1	Rattus norvegicus (Rat)	391
556344	Somatostatin receptor type 2	P30680	Sstr2	Rattus norvegicus (Rat)	369
219839	Somatostatin receptor type 3	P30936	Sstr3	Rattus norvegicus (Rat)	428
219838	Somatostatin receptor type 5	P30938	Sstr5	Rattus norvegicus (Rat)	363

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