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	CHEMBL396429
Molecular formula	C32H42ClF3N4O3
IUPAC name	tert-butyl (3S,4R)-3-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-4-(4-chlorophenyl)pyrrolidine-1-carboxylate
Molecular weight	623.158
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	5.8
Synonyms	(3S,4R)-tert-butyl 3-(1-(2-((S)-1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazine-4-carbonyl)-4-(4-chlorophenyl)pyrrolidine-1-carboxylate BDBM50224675
Inchi Key	AOLMHZJVJOCHOG-VJGNERBWSA-N
Inchi ID	InChI=1S/C32H42ClF3N4O3/c1-20(2)16-27(37)24-17-22(32(34,35)36)8-11-28(24)38-12-14-39(15-13-38)29(41)26-19-40(30(42)43-31(3,4)5)18-25(26)21-6-9-23(33)10-7-21/h6-11,17,20,25-27H,12-16,18-19,37H2,1-5H3/t25-,26+,27-/m0/s1
PubChem CID	44433379
ChEMBL	CHEMBL396429
IUPHAR	N/A
BindingDB	50224675
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
10341	Melanocortin receptor 4	P32245	MC4R	Homo sapiens (Human)	332

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