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	MLS000041320
Molecular formula	C22H23N5
IUPAC name	4-(4-benzylpiperazin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
Molecular weight	357.461
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.9
Synonyms	7-methyl-4-[4-(phenylmethyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole cid_664077 ZINC59837384 AC1LDAVG 4-(4-benzylpiperazin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole SMR000044826 7-methyl-4-[4-(phenylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole HMS2469E05 AKOS022128872 MolPort-002-613-773 4-(4-benzylpiperazino)-7-methyl-5H-pyrimid[5,4-b]indole CHEMBL1312087 STL343986 846025-81-8 MCULE-7155499276 BDBM36935 regid862844 [ Show all ]
Inchi Key	DELDQGNRAOOFAU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H23N5/c1-16-7-8-18-19(13-16)25-21-20(18)23-15-24-22(21)27-11-9-26(10-12-27)14-17-5-3-2-4-6-17/h2-8,13,15,25H,9-12,14H2,1H3
PubChem CID	664077
ChEMBL	CHEMBL1312087
IUPHAR	N/A
BindingDB	36935
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
57868	Lutropin-choriogonadotropic hormone receptor	P22888	LHCGR	Homo sapiens (Human)	699
57869	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
470080	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
57867	Sphingosine 1-phosphate receptor 1	P21453	S1PR1	Homo sapiens (Human)	382
57866	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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