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	A-77636
Molecular formula	C20H27NO3
IUPAC name	(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
Molecular weight	329.44
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	3.0
Synonyms	Biomol-NT_000065 cid_9951033 NCGC00025265-02 Tocris-1701 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochroman-5,6-diol;hydrochloride 8PDA66H6ZI CCG-204224 Lopac-A-255 SCHEMBL1081313 (1R,3S)-3-Adamantan-1-yl-1-aminomethyl-isochroman-5,6-diol A-77636 hydrochloride BDBM50033116 CHEMBL291143 NCGC00015025-01 SR-01000778309 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride BPBio1_001355 DTXSID1043887 NCGC00025265-03 UNII-8PDA66H6ZI (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol CHEBI:64080 Lopac0_000129 SCHEMBL17265599 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-2-benzopyran-5,6-diol;hydrochloride 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-tricyclo(3.3.1.13,7)dec-1-yl-, (1R,3S)- A-77637 BDBM65550 cid_6603703 NCGC00025265-01 SR-01000778309-2 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochroman-5,6-diol 778546-51-3 BRD-K24396733-001-01-1 GTPL9637 NCGC00025265-04 ZINC3782517 (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol AC1O7FZG MLS001056780 SMR000326988 (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-tricyclo(3.3.1.13,7)dec-1-yl-, (1R-cis) [ Show all ]
Inchi Key	QLJOSZATCBCBDR-DFKUFRTHSA-N
Inchi ID	InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1
PubChem CID	6603703
ChEMBL	CHEMBL291143
IUPHAR	9637
BindingDB	50033116
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
281100	5-hydroxytryptamine receptor 2A	P35363	Htr2a	Mus musculus (Mouse)	471
281097	D(1) dopamine receptor	P35406		Carassius auratus (Goldfish)	363
281096	D(1A) dopamine receptor	P21728	DRD1	Homo sapiens (Human)	446
281099	D(1A) dopamine receptor	P18901	Drd1	Rattus norvegicus (Rat)	446
281098	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444
281101	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
281102	Mu-type opioid receptor	P35372	OPRM1	Homo sapiens (Human)	400

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