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	Alpha-1B adrenergic receptor
Species	Rattus norvegicus (Rat)
Gene	Adra1b
Synonym	adrenergic receptor alpha 1B-adrenoceptor alpha 1B-adrenoreceptor adrenergic alpha 1B receptor Alpha-1B adrenoceptor Alpha-1B adrenoreceptor alpha1B-adrenergic receptor alpha1B-adrenoceptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	515
Amino acid sequence	MNPDLDTGHNTSAPAHWGELKDDNFTGPNQTSSNSTLPQLDVTRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAIADLLLSFTVLPFSATLEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFMRILGCQCRGGRRRRRRRRLGACAYTYRPWTRGGSLERSQSRKDSLDDSGSCMSGTQRTLPSASPSPGYLGRGTQPPVELCAFPEWKPGALLSLPEPPGRRGRLDSGPLFTFKLLGDPESPGTEGDTSNGGCDTTTDLANGQPGFKSNMPLAPGHF
UniProt	P15823
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	CHEMBL315
IUPHAR	23
DrugBank	N/A

Ligand

Name	bromocriptine
Molecular formula	C32H40BrN5O5
IUPAC name	(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	654.606
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	3.8
Synonyms	(+)-Bromocriptine methanesulfonate CB-154 08Y 13177-EP2292614A1 Ergocryptine, 2-bromo- 13177-EP2311808A1 hexahydroindolo[4,3-fg]quinoline-9-carboxamide 2-Bromo-alpha-ergokryptin NCI60_001365 3A64E3G5ZO Prestwick1_000121 AKOS015961273 ZINC53683151 BPBio1_001131 Bromocriptine (USAN/INN) Bromocryptin Bromoergocryptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione CHEBI:3181 13177-EP2275420A1 DSSTox_CID_2687 13177-EP2295413A1 Ergoset 13177-EP2311837A1 LS-64540 2-Bromoergocryptine Methanesulfonate Parlodel 88085-EP2298742A1 SPBio_002101 Bagren Bromergocryptine Bromocriptine [USAN:BAN:INN] Carboprost Methylate,(S) (6aR,9R)-5-bromo-N-((2R,5S,10aS,10bS)- D03165 13177-EP2287165A2 DTXSID1022687 13177-EP2298738A1 Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)- 2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotamin-3',6',18-trione NCGC00024584-04 25614-03-3 PDSP2_001500 AC1L1KXS Tox21_110907 BIDD:GT0464 Bromocriptina [INN-Spanish] Bromocriptinum Bromocryptine (4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0;{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0;{2,7}.0;{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide CCG-204266 10b-hydroxy-5-isobutyl-2-isopropyl-3,6- DB01200 13177-EP2292620A2 Ergocryptine, 2-bromo- (8CI) 13177-EP2311818A1 J-016067 2-Bromo-alpha-ergokryptine NSC169774 Prestwick2_000121 Alti-Bromocriptine [2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9- BRD-K14496212-001-01-1 Bromocriptine methanesulfonate C06856 (5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman 13177-EP2277876A1 DSSTox_GSID_22687 13177-EP2295439A1 Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)- 13177-EP2316470A2 N-[(2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8,9,10,10a-tetrahydro-5H-oxazolo[[?]]pyrrolo[[?]]pyrazin-2-yl]-bromo-methyl-[?]carboxamide 2-Bromoergokryptine Parlodel (TN) 88085-EP2305648A1 SR-01000075356 BC206491 Bromocriptin Bromocriptine [USAN:INN:BAN] CAS-25614-03-3 (6aR,9R)-5-Bromo-N-((2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide D06YFA 13177-EP2287166A2 EINECS 247-128-5 13177-EP2298779A1 GTPL35 2-Bromo-alpha-ergocryptine NCGC00024584-05 Prestwick0_000121 AC1Q2716 UNII-3A64E3G5ZO Biomol-NT_000005 Bromocriptinum [INN-Latin] Bromoergocriptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman CCRIS 3244 13177-EP2272832A1 dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo 13177-EP2295412A1 Ergocryptine, 2-bromo-(8CI) 13177-EP2311829A1 Lopac0_000171 2-Bromoergocryptine OZVBMTJYIDMWIL-AYFBDAFISA-N 88085-EP2298415A1 SCHEMBL25297 Apo-Bromocriptine BRD-K14496212-066-04-8 Bromocriptine [BAN] C32H40BrN5O5 (5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman CHEMBL493 13177-EP2280008A2 DSSTox_RID_76692 13177-EP2298731A1 Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-,(5'-alpha)- 13177-EP2316834A1 NCGC00024584-03 22260-51-1 (mesylate (salt)) Parlodel Snaptabs AC-13601 SR-01000075356-5 BDBM81993 Bromocriptina Bromocriptine+ (GTP-) [ Show all ]
Inchi Key	OZVBMTJYIDMWIL-AYFBDAFISA-N
Inchi ID	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
PubChem CID	31101
ChEMBL	CHEMBL493
IUPHAR	35
BindingDB	81993
DrugBank	DB01200
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3.547 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1.964 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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