Zhang Lab

National University of Singapore

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 ●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	CHEMBL245663
Molecular formula	C32H37N5O3
IUPAC name	N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrazol-3-yl]pentanamide
Molecular weight	539.68
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	5.0
Synonyms	(S)-N-(1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-5-(1-(4-tert-butylphenyl)-5-(pyridin-4-yl)-1H-pyrazol-3-yl)pentanamide BDBM50206405 SCHEMBL4946412
Inchi Key	KGBHHIGLNKFVHZ-NDEPHWFRSA-N
Inchi ID	InChI=1S/C32H37N5O3/c1-32(2,3)24-10-12-26(13-11-24)37-29(23-16-18-34-19-17-23)21-25(36-37)6-4-5-7-30(39)35-28(31(33)40)20-22-8-14-27(38)15-9-22/h8-19,21,28,38H,4-7,20H2,1-3H3,(H2,33,40)(H,35,39)/t28-/m0/s1
PubChem CID	44440784
ChEMBL	CHEMBL245663
IUPHAR	N/A
BindingDB	50206405
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
168320	Lutropin-choriogonadotropic hormone receptor	P22888	LHCGR	Homo sapiens (Human)	699

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417