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 2C
Species	Homo sapiens (Human)
Gene	HTR2C
Synonym	Serotonin receptor 2C serotonin 1c receptor 5-HT1C 5-HT2C 5-HT-2C 5-HT2C receptor 5-HTR2C 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled 5-hydroxytryptamine receptor 1C HTR1C 5-HT-1C [ Show all ]
Disease	Pain Sleep initiation and maintenance disorders; Primary insomnia; Schizophrenia Unspecified Depression Drug abuse Generalized anxiety disorder; Major depressive disorder Major depressive disorder Metabolic disorders Psychotic disorders Mood disorder Neurological disease Obesity Obesity; Diabetes Migraine headaches Anxiety disorder Alcohol use disorders Aggressive non-hodgkin's lymphoma [ Show all ]
Length	458
Amino acid sequence	MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQALMLLHGHTEEPPGLSLDFLKCCKRNTAEEENSANPNQDQNARRRKKKERRPRGTMQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSNYLRCNYKVEKKPPVRQIPRVAATALSGRELNVNIYRHTNEPVIEKASDNEPGIEMQVENLELPVNPSSVVSERISSV
UniProt	P28335
Protein Data Bank	6bqg, 6bqh
GPCR-HGmod model	P28335
3D structure model	This structure is from PDB ID 6bqg.
BioLiP	BL0404805, BL0404806
Therapeutic Target Database	T83813
ChEMBL	CHEMBL225
IUPHAR	8
DrugBank	BE0004957, BE0004881, BE0000533

Ligand

Name	CHEBI:48565
Molecular formula	C21H26N2O3
IUPAC name	methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular weight	354.45
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.9
Synonyms	LS-162739 Methyl 17-hydroxyyohimban-16-carboxylate (HCl) NCI60_001630 NSC93133 Yohimban-16-alpha-carboxylic acid, 17-beta-hydroxy-, methyl ester Yohimban-16alpha-carboxylic acid, 17beta-hydroxy-, methyl ester AC1L1ENB BDBM86230 Corynanthin MEGxp0_002061 MolPort-001-741-269 NSC 93133 SC-26067 Yohimban-16-carboxylic acid, methyl ester, (16.alpha.,17.beta.)- 1071758-83-2 AKOS005612952 BRD-A51410489-001-01-4 EINECS 208-977-7 Methyl 17-hydroxyyohimban-16-carboxylate NCGC00015878-06!methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate NSC19509 SMR000440723 Yohimban-16.alpha.-carboxylic acid, methyl ester 4CN-1339 AN-51049 HMS3372A16 MCULE-4993391700 MFCD00066744 NCI60_003875 NSC_2866 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-alpha,17-beta)- Yohimbol-16.alpha.-carboxylic acid, methyl ester .beta.-Yohimbine ACon1_000583 beta-Yohimbin COYNANTHINE Methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylate NCGC00015878-03 NSC-407306 SC-35458 Yohimban-16-carboxylic acid, methyl ester, (16.beta.,17.alpha.)- 2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester Amsonin BRD-A51410489-003-02-8 HMS2269J09 Methyl 17-hydroxyyohimban-16-carboxylate # NCGC00015878-08 NSC407306 STK801336 Yohimban-16.beta.-carboxylic acid, methyl ester BBL008941 CHEMBL1531132 L000506 MEGxp0_001106 MLS000863574 NCI60_003876 Rauhimbin Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17beta)- 1,2,3,4,4a,5,7,8,13,13b,14,14a-Dodecahydro-2-hydroxy-1-(methoxycarbonyl)benz[g]indolo[2,3-a]quinolizine ACon1_000625 BLGXFZZNTVWLAY-UHFFFAOYSA-N CTK6I8789 methyl 17-hydroxy-20xi-yohimban-16-carboxylate NCGC00015878-04 NSC-93133 SCHEMBL564022 Yohimban-16.alpha.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester 4-METHOXY-BETA-OXO-BENZENEBUTANENITRILE Amsonine CAS_146-48-5 HMS3370N12 [ Show all ]
Inchi Key	BLGXFZZNTVWLAY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
PubChem CID	2866
ChEMBL	N/A
IUPHAR	N/A
BindingDB	86230
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	PMID9225287, PMID7582481	PDSP
Ki	645.65 nM	PMID9225287	PDSP
Ki	1000.0 nM	PMID10611634	PDSP
Ki	1690.0 nM	PMID8632342	PDSP

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