Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●ATGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●TM-search ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●rMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●HPmod ●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	Adenosine receptor A1
Species	Rattus norvegicus (Rat)
Gene	Adora1
Synonym	A1 receptor A1-AR A1R adenosine receptor A1 RDC7
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProt	P25099
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL318
IUPHAR	18
DrugBank	N/A

Ligand

Name	genistein
Molecular formula	C15H10O5
IUPAC name	5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Molecular weight	270.24
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	2.7
Synonyms	DivK1c_006401 3kgu F0001-2388 4',5,7-Trihydroxyisoflavone 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)- Genistein, disposable screening library format 5-18-04-00594 (Beilstein Handbook Reference) Genisteol ACon1_001065 HMS3654D17 BBL010484 K00046 Bonistein KBio2_007700 CAS-446-72-0 KS-5128 cid_5280961 NCGC00015479-18 NCGC00025005-06 NPI 031L PTI G4660 S-7751 SMP1_000133 Spectrum4_001543 LS-1266 ST056352 NCGC00015479-01 Tox21_201428 NCGC00015479-10 US8552057, 2 D0L4FS DSSTox_RID_76542 4&prime G-2535 4,5,7-Trihydroxyiso-flavone Genistein 85% HPLC 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one Genistein, primary pharmaceutical reference standard AB00052696_09 HMS2271K09 AK161745 I06-0431 BDBM19459 KBio2_000800 BRD-K43797669-001-10-6 KBioGR_002006 CG-009 Lopac-G-6649 NCGC00025005-01 NCGC00169711-02 NSC36586 PTI-G4660 SBB066115 SPBio_000636 SR-01000075498 MFCD00016952 SW203763-2 NCGC00015479-05 TZBJGXHYKVUXJN-UHFFFAOYSA-N NCGC00015479-13 DH2M523P0H 3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one ENDOCRINE DISRUPTOR (GENISTEIN) (SEE ALSO GENISTEIN (446-72-0)) 4',5,7-Trihydroxy isoflavone GEN 446-72-0 Genistein, 99%, synthetic 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one Genistein,(S) AC-472 HMS3428M01 AN-15821 Isoflavone,5,7-trihydroxy- Bio1_000934 KBio2_005132 C.I. 75610 KBioSS_002573 NCGC00015479-16 NCGC00025005-04 NCGC00261205-01 Prunetol RL03694 SIPI 807-1 Spectrum2_000638 SR-01000075498-3 MolPort-000-003-911 Tox21_110161 NCGC00015479-08 UPCMLD-DP096 DSSTox_CID_2308 4 inverted exclamation marka,5,7-Trihydroxyisoflavone FT-0603395 4',7-Trihydroxyisoflavone GENISTEIN (ENDOCRINE DISRUPTER) 4H-1-Benzopyran-4-one,7-dihydroxy-3-(4-hydroxyphenyl)- Genistein, from Glycine max (soybean), ~98% (HPLC) 690224-00-1 Genisterin ACT05962 HSDB 7475 BC200563 KB-52241 BRD-K43797669-001-02-3 KBio3_001595 CCG-38551 Lactoferrin-genistein cMAP_000086 NCGC00015479-19 NCGC00025005-07 NSC 36586 PTI G4660 (Genistein) s1342 SMR000112580 Spectrum5_000106 MCULE-4857649752 STK801619 NCGC00015479-02 Tox21_300585 NCGC00015479-11 ZINC18825330 1x7r DTXSID5022308 4′,5,7-Trihydroxyisoflavone G0272 4,5,7-Trihydroxyisoflavone Genistein solution, 20 mM in DMSO 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4-benzopyrone Genistein, synthetic, >=98% (HPLC), powder AB00052696_12 HMS3261H21 AKOS001590147 IN1327 BIDD:ER0113 KBio2_002564 BRN 0263823 KBioGR_002564 CHEBI: 28088 Lopac0_000520 NCGC00025005-02 NCGC00254275-01 Oprea1_224620 PubChem9852 SC-04581 SpecPlus_000305 SR-01000075498-1 MLS000738127 TNP00151 NCGC00015479-06 UNII-71B37NR06D component TZBJGXHYKVUXJN-UHFFFAOYSA-N NCGC00015479-14 Differenol A 3kgt EU-0100520 4',5,7-trihydroxy-Isoflavone Genestein 46G720 Genistein, analytical standard 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one Genistein; 4',5,7-Trihydroxyisoflavone AC1NQXT4 HMS3649B22 AOB5073 J10015 Bio1_001423 KBio2_005936 C06563 KS-00000MH8 CHEMBL44 NCGC00015479-17 NCGC00025005-05 NCI60_003369 Prunetol solution, 20 mM in DMSO RP29616 SIPI-9764-I Spectrum3_000678 SR-01000075498-6 N1861 Tox21_110161_1 NCGC00015479-09 UPCMLD-DP096:001 CS-1534 DSSTox_GSID_22308 4 inverted exclamation marka,5,7-Trihydroxyisoflavone; 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one G 6649 4,5,7-Trihydroxy Iso-Flavone Genistein (flavonoid) 5,7,4'-Trihydroxyisoflavone Genistein, Pharmaceutical Secondary Standard; Certified Reference Material A826657 GTPL2826 AJ-70669 HY-14596 BCP07581 KBio1_001345 BRD-K43797669-001-03-1 KBio3_003042 CCRIS 7675 LMPK12050218 NCGC00015479-20 NCGC00169711-01 NSC-36586 PTI-G 4660 SB17235 Sophoricol Spectrum_000320 MEGxp0_000568 STO514 NCGC00015479-04 Tox21_500520 NCGC00015479-12 DB01645 2qa8 EINECS 207-174-9 4',5, 7-Trihydroxyisoflavone G10000 4,6,7-Trihydroxyisoflavone Genistein, 8 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Genistein, United States Pharmacopeia (USP) Reference Standard AB1004490 HMS3267K14 ALBB-015886 ISOFLAVONE, 4',5,7-TRIHYDROXY- Bio1_000445 KBio2_003368 BSPBio_002375 KBioSS_000800 CHEBI:28088 LP00520 NCGC00025005-03 NCGC00258979-01 Oprea1_437815 Q-100484 SCHEMBL19166 SPECTRUM210296 SR-01000075498-10 MolMap_000022 Tocris-1110 NCGC00015479-07 UNII-DH2M523P0H NCGC00015479-15 [ Show all ]
Inchi Key	TZBJGXHYKVUXJN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
PubChem CID	5280961
ChEMBL	CHEMBL44
IUPHAR	N/A
BindingDB	19459
DrugBank	DB01645
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	5000.0 nM	PMID8558508, PMID8576921	BindingDB,ChEMBL

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