Zhang Lab

University of Michigan

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

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	CHEMBL3325637
Molecular formula	C31H33N7O3
IUPAC name	N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-5-methylindole-3-carboxamide
Molecular weight	551.651
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	3.2
Synonyms	BDBM50100109
Inchi Key	MDGCKRCPNWUDAA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H33N7O3/c1-4-5-29(39)26-17-34-38(22(26)3)24-9-7-23(8-10-24)35-31(41)27-18-37(28-11-6-21(2)16-25(27)28)19-30(40)33-13-15-36-14-12-32-20-36/h6-12,14,16-18,20H,4-5,13,15,19H2,1-3H3,(H,33,40)(H,35,41)
PubChem CID	118711075
ChEMBL	CHEMBL3325637
IUPHAR	N/A
BindingDB	50100109
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
449664	P2Y purinoceptor 12	Q9H244	P2RY12	Homo sapiens (Human)	342
449665	P2Y purinoceptor 12	Q9EPX4	P2ry12	Rattus norvegicus (Rat)	343

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