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	5-hydroxytryptamine receptor 1A
Species	Homo sapiens (Human)
Gene	HTR1A
Synonym	5-HT-1A 5-HT1A serotonin receptor 1A 5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Gpcr18 ADRB2RL1 ADRBRL1 G-21 [ Show all ]
Disease	Urinary incontinence Generalized anxiety disorder Generalized anxiety disorder; Social phobia Hypertension Hypoactive sexual desire disorder Major depressive disorder Major depressive disorder; Episode; Anxiety Migraine Mood disorder Pain Parkinson's disease Premature ejaculation Psychiatric disorder Psychotic disorders Schizoaffective disorder; Schizophrenia Severe mood disorders Unspecified Female sexual dysfunction Eating disorder Schizophrenia Alzheimer disease Alzheimer disease; Peripheral sensory neuropathies; Lateral sclerosis Bulimia nervosa; Severe mood disorders Cervical dystonia; Spasm Cognitive disorders Anxiety disorder Depression Coronary artery disease [ Show all ]
Length	422
Amino acid sequence	MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
UniProt	P08908
Protein Data Bank	N/A
GPCR-HGmod model	P08908
3D structure model	This predicted structure model is from GPCR-EXP P08908.
BioLiP	N/A
Therapeutic Target Database	T78709
ChEMBL	CHEMBL214
IUPHAR	1
DrugBank	BE0000291

Ligand

Name	amoxapine
Molecular formula	C17H16ClN3O
IUPAC name	8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
Molecular weight	313.785
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.6
Synonyms	Amoxapine [USAN:BAN:INN:JAN] KBioSS_000926 amoxipine MCULE-9583761109 BDBM22870 NCGC00015004-02 C-54133 NCGC00015004-10 CL 67772 (E)-2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine 2-Chloro-11-(1-piperazinyl)- dibenz[b,f][1,4]oxazepine DIBENZ(b,f)(1,4)OXAZEPINE, 2-CHLORO-11-(1-PIPERAZINYL)- 2-chloro-11-piperazin-1-yldibenzo[b,f][1,4]oxazepine EINECS 237-867-1 A-129 HMS2231E13 AKOS015895092 IDI1_000236 Tox21_500116 NCGC00023887-06 PDSP1_001609 QWGDMFLQWFTERH-UHFFFAOYSA-N SMR000058416 Spectrum_000446 KBio2_000926 Amoxapine, Pharmaceutical Secondary Standard; Certified Reference Material L001293 Asendin MolPort-003-666-768 BRD-K02265150-001-05-9 NCGC00015004-05 CCG-39135 CPD000058416 13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0;{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene Defanyl (TN) 2-Chloro-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepine DivK1c_000236 8-chloranyl-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine GTPL201 AB00052421_14 HMS3370P03 Amoxapina SR-01000003001-4 Z1551429736 NINDS_000236 Prestwick0_000102 s4218 SPECTRUM2300161 KBio3_001874 Amoxapinum [INN-Latin] LP00116 Asendis (TN) NC00546 BSPBio_000084 NCGC00015004-08 CHEMBL1113 D00228 14028-44-5 Desmethylloxapin 2-Chloro-11-(1-piperazinyl)dibenz[b,f][1,4]oxazepine DSSTox_RID_76652 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine HMS2093N08 AC-5495 HY-B0991 Amoxapine (JP15/USP/INN) Tox21_110064_1 NCGC00023887-04 O286 Prestwick3_000102 SC-79931 Spectrum4_001218 Amoxapine [USAN:USP:INN:BAN:JAN] KS-000014ZS AN-10914 MFCD00069210 BG0035 NCGC00015004-03 C17H16ClN3O NCGC00015004-11 CL-67,772 DB00543 2-Chloro-11-(1-piperazinyl)-dibenz[b,f][1,4]oxazepine Dibenzo[b,f][1,4]oxazepine, 2-chloro-11-(1-piperazinyl)- EU-0100116 A807639 HMS3259G08 Amoxan J-007373 UNII-R63VQ857OT NCGC00255124-01 PDSP2_001593 R63VQ857OT SPBio_001150 SR-01000003001 KBio2_003494 Amoxapine, United States Pharmacopeia (USP) Reference Standard Lopac-A-129 Asendin (TN) Moxadil BRD-K02265150-001-15-8 NCGC00015004-06 CHEBI:2675 CS-4485 13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene Demolox 2-Chloro-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepine # DSSTox_CID_2598 8-chloro-6-(1-piperazinyl)benzo[b][1,4]benzoxazepine HMS1568E06 AB00052421_15 HMS3712E06 Amoxapina [INN-Spanish] SR-01000003001-6 ZINC931 NCGC00015004-16 NSC-759559 Prestwick1_000102 SAM002564189 Spectrum2_001245 Amoxapine (JP17/USP/INN) KBioGR_001656 Amoxepine LS-61563 BC657161 NCGC00015004-01 BSPBio_002654 NCGC00015004-09 CL 67,772 D09IOI 2-Chlor-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepin Desmethylloxapine 2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine DTXSID7022598 8-chloro-6-piperazin-1-ylbenzo[b][1,5]benzoxazepine HMS2095E06 AC1L1D2U I06-0520 Tox21_302352 NCGC00023887-05 Opera_ID_33 Prestwick_503 SCHEMBL33950 Spectrum5_001284 Amoxapine, 1.0 mg/mL in methanol, certified reference material KS-1197 Ascendin MLS000069371 BPBio1_000094 NCGC00015004-04 CAS-14028-44-5 NCGC00015004-13 CL-67772 028A445 Defanyl 2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(1-piperazinyl)- FT-0659871 AB00052421-13 HMS3260G14 Amoxapin KBio1_000236 VA10272 NCGC00260801-01 Pharmakon1600-02300161 REGID_for_CID_2170 SPBio_002023 SR-01000003001-2 KBio2_006062 Amoxapinum Lopac0_000116 Asendis Moxadil (TN) BRN 0832057 NCGC00015004-07 CTK8F7751 13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene Demolox (TN) 2-Chloro-11-(1-piperazinyl)dibenz[b,f]-1,4-oxazepine DSSTox_GSID_22598 8-chloro-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine HMS2089G10 ABP000992 HMS500L18 Tox21_110064 NCGC00023887-03 NSC759559 Prestwick2_000102 SBI-0050104.P003 Spectrum3_001067 [ Show all ]
Inchi Key	QWGDMFLQWFTERH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
PubChem CID	2170
ChEMBL	CHEMBL1113
IUPHAR	201
BindingDB	22870
DrugBank	DB00543
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Ki	221.0 nM	PMID22268448	BindingDB,ChEMBL

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