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	CHEMBL400548
Molecular formula	C38H45N3O5
IUPAC name	(2R)-2-[[2-[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidin-2-yl]acetyl]amino]propanoic acid
Molecular weight	623.794
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	4.7
Synonyms	N/A
Inchi Key	DFBVJALNMQILKP-YKSTXUAISA-N
Inchi ID	InChI=1S/C38H45N3O5/c1-21(37(45)46)40-30(42)16-25-7-6-12-41(25)36(44)34-32-28-10-4-2-8-26(28)31(27-9-3-5-11-29(27)32)33(34)35(43)39-20-38-17-22-13-23(18-38)15-24(14-22)19-38/h2-5,8-11,21-25,31-34H,6-7,12-20H2,1H3,(H,39,43)(H,40,42)(H,45,46)/t21-,22?,23?,24?,25+,31?,32?,33?,34?,38?/m1/s1
PubChem CID	44444932
ChEMBL	CHEMBL400548
IUPHAR	N/A
BindingDB	N/A
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
58353	Cholecystokinin receptor type A	Q63931	CCKAR	Cavia porcellus (Guinea pig)	430
58354	Gastrin/cholecystokinin type B receptor	P30553	Cckbr	Rattus norvegicus (Rat)	452

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