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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	G-protein coupled estrogen receptor 1
Species	Homo sapiens (Human)
Gene	GPER1
Synonym	Chemoattractant receptor-like 2 Gpr41 IL8-related receptor DRY12 LERGU LERGU2 LYGPR Lymphocyte-derived G-protein coupled receptor Membrane estrogen receptor mER GPR30 GPGR GPER chemokine receptor-like 2 CMKRL2 DRY12 FEG-1 Flow-induced endothelial G-protein coupled receptor 1 G protein-coupled estrogen receptor 1 G-protein coupled receptor 30 CEPR GPCR-BR [ Show all ]
Disease	N/A
Length	375
Amino acid sequence	MDVTSQARGVGLEMYPGTAQPAAPNTTSPELNLSHPLLGTALANGTGELSEHQQYVIGLFLSCLYTIFLFPIGFVGNILILVVNISFREKMTIPDLYFINLAVADLILVADSLIEVFNLHERYYDIAVLCTFMSLFLQVNMYSSVFFLTWMSFDRYIALARAMRCSLFRTKHHARLSCGLIWMASVSATLVPFTAVHLQHTDEACFCFADVREVQWLEVTLGFIVPFAIIGLCYSLIVRVLVRAHRHRGLRPRRQKALRMILAVVLVFFVCWLPENVFISVHLLQRTQPGAAPCKQSFRHAHPLTGHIVNLAAFSNSCLNPLIYSFLGETFRDKLRLYIEQKTNLPALNRFCHAALKAVIPDSTEQSDVRFSSAV
UniProt	Q99527
Protein Data Bank	N/A
GPCR-HGmod model	Q99527
3D structure model	This predicted structure model is from GPCR-EXP Q99527.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL5872
IUPHAR	221
DrugBank	BE0003446

Ligand

Name	G-1
Molecular formula	C21H18BrNO3
IUPAC name	1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
Molecular weight	412.283
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.6
Synonyms	1-(4-(6-Bromobenzo[1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-ethanone BDBM50303803 GTPL1014 SR-01000506928-3 cid_3136849 ML051 UNM000011063001 (+/-)-1-[(3aR,4S,9bS*)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]- ethanone AC1NT1SF D0WM5O SR-01000506928 1-[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone HMS3650I22 STK330808 cid_5322399 MolPort-003-004-976 ZINC4172149 1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)ethanone AKOS015969580 SR-01000506928-1 1-[4-(6-bromo-benzo[1,3]dioxol-5-yl)-3-alpha-4,5,9-beta-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-ethanone CHEMBL569766 HY-107216 UNM000000675701 925419-53-0 CS-0027669 SCHEMBL12700948 [ Show all ]
Inchi Key	VHSVKVWHYFBIFJ-HKZYLEAXSA-N
Inchi ID	InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
PubChem CID	5322399
ChEMBL	CHEMBL569766
IUPHAR	1014
BindingDB	50303803
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	7.0 %	PMID20041667	ChEMBL
Activity	>10.0 %	PMID20041667	ChEMBL
Activity	80.0 %	PMID20041667	ChEMBL
Activity	81.3 %	PMID20041667	ChEMBL
EC50	2.0 nM	PMID16520733, PMID23672690	BindingDB,ChEMBL
EC50	2.0 nM	PMID23672690	BindingDB
IC50	11.0 nM	PMID20041667	BindingDB,ChEMBL
Ki	10.0 nM	PMID16520733	IUPHAR
Ki	11.0 nM	PMID16520733, PMID23672690	BindingDB,ChEMBL
T1/2	0.008333 hr	PMID16520733	ChEMBL

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