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	DTPA Conjugate
Molecular formula	C123H180N26O53S8
IUPAC name	2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[[(2S)-1,5-bis[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-(4,6-diphenylpyridin-2-yl)oxy-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
Molecular weight	3127.4
Hydrogen bond acceptor	64
Hydrogen bond donor	25
XlogP	-11.7
Synonyms	CHEMBL415548 BDBM50174607 D0L8VT
Inchi Key	DIGMLMRBDDSXMD-MSOXLDFBSA-N
Inchi ID	InChI=1S/C123H180N26O53S8/c1-122(2,41-19-23-57-201-105-69-88(84-29-9-5-10-30-84)67-91(130-105)86-33-13-7-14-34-86)120-139-141-143-148(120)47-21-17-37-101(150)124-43-25-53-195-59-63-199-65-61-197-55-27-45-126-111(162)93(76-203(171,172)173)132-115(166)97(80-207(183,184)185)136-118(169)99(82-209(189,190)191)135-114(165)95(78-205(177,178)179)129-103(152)40-39-90(128-104(153)71-146(73-108(156)157)51-49-145(72-107(154)155)50-52-147(74-109(158)159)75-110(160)161)113(164)134-96(79-206(180,181)182)117(168)138-100(83-210(192,193)194)119(170)137-98(81-208(186,187)188)116(167)133-94(77-204(174,175)176)112(163)127-46-28-56-198-62-66-200-64-60-196-54-26-44-125-102(151)38-18-22-48-149-121(140-142-144-149)123(3,4)42-20-24-58-202-106-70-89(85-31-11-6-12-32-85)68-92(131-106)87-35-15-8-16-36-87/h5-16,29-36,67-70,90,93-100H,17-28,37-66,71-83H2,1-4H3,(H,124,150)(H,125,151)(H,126,162)(H,127,163)(H,128,153)(H,129,152)(H,132,166)(H,133,167)(H,134,164)(H,135,165)(H,136,169)(H,137,170)(H,138,168)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)(H,186,187,188)(H,189,190,191)(H,192,193,194)/t90-,93-,94-,95-,96-,97-,98-,99-,100-/m0/s1
PubChem CID	44403823
ChEMBL	CHEMBL415548
IUPHAR	N/A
BindingDB	50174607
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
60724	Leukotriene B4 receptor 1	Q15722	LTB4R	Homo sapiens (Human)	352

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