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	MLS000054481
Molecular formula	C26H39N3O2
IUPAC name	2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol
Molecular weight	425.617
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.5
Synonyms	AC1MH96K HMS2485C12 STL487361 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)-1-piperazinyl]-(3-pyridinyl)methyl]phenol BDBM70339 MLS002637162 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazino]-(3-pyridyl)methyl]phenol CHEMBL1458840 SMR000060833 2,6-bis(tert-butyl)-4-{[4-(2-hydroxyethyl)piperazinyl]-3-pyridylmethyl}phenol AKOS000808271 MCULE-2169402995 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-yl-methyl]phenol BRD-A12900759-001-09-8 MolPort-000-422-621 cid_2998271 ST50037433 2,6-di-tert-butyl-4-{[4-(2-hydroxyethyl)piperazin-1-yl](pyridin-3-yl)methyl}phenol AKOS016290537 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol Oprea1_584601 [ Show all ]
Inchi Key	BCZBEPCVKBTUCC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H39N3O2/c1-25(2,3)21-16-20(17-22(24(21)31)26(4,5)6)23(19-8-7-9-27-18-19)29-12-10-28(11-13-29)14-15-30/h7-9,16-18,23,30-31H,10-15H2,1-6H3
PubChem CID	2998271
ChEMBL	CHEMBL1458840
IUPHAR	N/A
BindingDB	70339
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

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
20703	Beta-2 adrenergic receptor	P07550	ADRB2	Homo sapiens (Human)	413
20704	C-C chemokine receptor type 6	P51684	CCR6	Homo sapiens (Human)	374
20702	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
20705	Melanocortin receptor 4	P32245	MC4R	Homo sapiens (Human)	332
20701	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
465421	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593

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