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	DQCKKXVULJGBQN-UHFFFAOYSA-N
Molecular formula	C20H23NO4
IUPAC name	3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular weight	341.407
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	1.9
Synonyms	AC1L1I5A EN 1939 NSC_27943 CAS_27943 Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-.alpha.-epoxy-3,14-dihydroxy- Trexan (Salt/Mix) 17-(Cyclopropylmethyl)-4,5.alpha.-epoxy-3,14-dihydroxymorphinan-6-one Naltrexone hydrochloride (Salt/Mix) BDBM86493 L000663 SCHEMBL10031254 CHEBI:91912 Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5.alpha.)- VA11979 EN 1639 NALTREXONE-HCl BRD-A83855350-003-01-4 MCULE-4222870229 STL452820 17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one CHEMBL36504 Naltrexone base anhydrous [ Show all ]
Inchi Key	DQCKKXVULJGBQN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
PubChem CID	4428
ChEMBL	N/A
IUPHAR	N/A
BindingDB	86493
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
66177	Delta-type opioid receptor	P41143	OPRD1	Homo sapiens (Human)	372
66176	Kappa-type opioid receptor	P41145	OPRK1	Homo sapiens (Human)	380
66178	Mu-type opioid receptor	P35372	OPRM1	Homo sapiens (Human)	400
555732	Nociceptin receptor	P35377	Oprl1	Mus musculus (Mouse)	367

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