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	CHEMBL84942
Molecular formula	C18H19N5O2
IUPAC name	3-(1-methylpyrrolidin-3-yl)-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
Molecular weight	337.383
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	3.5
Synonyms	3-(1-Methylpyrrolidin-3-yl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine 3-(N-Methylpyrrolidin-3-yl)-5-(3-nitropyrid-2-ylamino)-1H-indole GKTWNPQNDWIPDK-UHFFFAOYSA-N BDBM50039567 [3-(1-Methyl-pyrrolidin-3-yl)-1H-indol-5-yl]-(3-nitro-pyridin-2-yl)-amine 3-(1-methylpyrrolidin-3-yl)-N-(3-nitropyridin-2-yl)-1H-indol-5-amine CP 124439 L009007 156499-23-9 3-(N-Methylpyrrolidin-3-yl)-5-((3-nitropyrid-2-yl)amino)indole CP-124,439 AC1NUSV2 SCHEMBL7844792 [ Show all ]
Inchi Key	GKTWNPQNDWIPDK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H19N5O2/c1-22-8-6-12(11-22)15-10-20-16-5-4-13(9-14(15)16)21-18-17(23(24)25)3-2-7-19-18/h2-5,7,9-10,12,20H,6,8,11H2,1H3,(H,19,21)
PubChem CID	5492087
ChEMBL	CHEMBL84942
IUPHAR	N/A
BindingDB	50039567
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
99024	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
99023	5-hydroxytryptamine receptor 1D	P28565	Htr1d	Rattus norvegicus (Rat)	374

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