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	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	olanzapine
Molecular formula	C17H20N4S
IUPAC name	2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Molecular weight	312.435
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	2.9
Synonyms	Olanzapine Neopharma D00454 EBD23216 132539-06-1 HMS3374L02 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine; Lanzac; Zyprexa J-006186 5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0(3),?]tetradeca-1(14),3(7),5,8,10,12-hexaene L000455 AB00639907-06 LY170053 ACN-029909 MolPort-002-885-845 ANW-46937 NCGC00096077-06 BR-57874 SPECTRUM1505024 Symbyax Zalasta (TN) Zyprexa S-4287 CO0033 Olanzapine [USAN:USP:INN:BAN] DB00334 GTPL47 2-methyl-4-(4-methyl-1-piperazinyl)-10 H-thieno[2,3-b ] [1,5]benzodiazepine HMS3714J03 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine KB-231450 5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaene Lilly brand of olanzapine AB00639907_09 Midax AKOS000282888 NC00172 BCP9001021 O0393 CAS-132539-06-1 Olanzapine (OLA) SR-01000759343-6 Tox21_111556_1 Zolafren Zyprexa Velotab olanzapinum SBI-0206786.P001 CTK0H7090 Olanzapine, Pharmaceutical Secondary Standard; Certified Reference Material DSSTox_RID_77010 10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)- HMS2093I04 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine I06-0784 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine KSC177A9B A806453 LY-170052 AC1L1IHS MLS001195646 ALKS-7921 NCGC00096077-04 BIDD:GT0332 Olanzapin CHEBI:7735 Olanzapine for system suitability, European Pharmacopoeia (EP) Reference Standard SCHEMBL28763 STL388024 Z1868057799 Zydis (TN) Rexapin (TN) Olanzapine solution, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material D0V4QS Eli Lilly brand of olanzapine 2-Methyl-4-(4-methyl-1-piperazinyl)- 10H-thieno[2,3-b][1,5]benzodiazepine HMS3393H05 2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine J10363 5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0(3),]tetradeca-1(14),3(7),5,8,10,12-hexaene L005958 AB00639907-07 MCULE-1620364835 ACT03231 MolPort-005-977-341 BC206213 NCGC00389791-02 C07322 Olanzapine Teva CHEMBL715 SR-01000759343 TL8000772 ZINC3873830 Zyprexa (TN) s2493 CPD000466345 Olanzapine, >=98% (HPLC) DSSTox_CID_3388 HMS2051H05 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine HSDB 8155 2-methyl-4-(4-methylpiperazin-1-yl)-5H-benzo[b]thieno[2,3-e][1,4]diazepine KS-00000XJV 539O061 LS-152313 AB1008596 MLS000759457 AKOS005566122 NCGC00096077-01 BDBM35254 Oferta CAS_132539-06-1 Olanzapine (Zyprexa) ST2417070 UNII-N7U69T4SZR Zolafren (TN) Zyprexa Zydis Olzapin SC-16244 Olanzapine Mylan CTK6I2959 Olanzapine, United States Pharmacopeia (USP) Reference Standard DTXSID9023388 10H-thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)- HMS2233F24 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine # I960 KVWDHTXUZHCGIO-UHFFFAOYSA-N AB0013948 LY-170053 ACMC-209wx7 MLS001424057 AN-6960 NCGC00096077-05 BIDD:PXR0138 olanzapina CHEBI:94534 SMR000466345 SW220248-1 Zalasta Zypadhera RT-003566 Olanzapine [USAN:INN] FT-0612957 2-methyl-4-(4-methyl-1-piperazinyl)-10 H -thieno[2,3- b ] [1,5]benzodiazepine HMS3657I15 2-Methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine Jsp001969 5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),2,5,7,11,13-hexaene Lanzac AB00639907_08 MFCD00866702 AJ-112146 N7U69T4SZR BCP04917 NSC_4585 C17H20N4S Olanzapine (JAN/USAN/INN) CJ-20712 SR-01000759343-4 Tox21_111556 ZINC52957434 Zyprexa Intramuscular Olanzapine-d8, 100 mug/mL in acetonitrile, ampule of 1 mL, certified reference material SAM001246652 CS-1114 Olanzapine, European Pharmacopoeia (EP) Reference Standard DSSTox_GSID_23388 (E)-2-methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine HMS2089M04 2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno-[2,3-b][1,5]benzodiazepine HY-14541 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1,5]benzodiazepine KS-1090 5h-thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)- LY 170053 AC-665 MLS001165781 ALBB-027265 NCGC00096077-03 BDBM82479 Olansek CCG-100922 Olanzapine 1.0 mg/ml in Acetonitrile STK634338 US8802672, Olanzapine Zydis Olzapin (TN) SCHEMBL117695 [ Show all ]
Inchi Key	KVWDHTXUZHCGIO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
PubChem CID	135398745
ChEMBL	CHEMBL715
IUPHAR	N/A
BindingDB	35254
DrugBank	DB00334
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	37.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	21.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	69.0 nM	PMID24559051	BindingDB,ChEMBL

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