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GPCR

Name	5-hydroxytryptamine receptor 1E
Species	Homo sapiens (Human)
Gene	HTR1E
Synonym	5-hydroxytryptamine (serotonin) receptor 1E, G protein-coupled 5-HT1E_alpha 5-ht1e receptor 5-HT1E 5-HT-1E S31 Serotonin receptor 1E [ Show all ]
Disease	N/A
Length	365
Amino acid sequence	MNITNCTTEASMAIRPKTITEKMLICMTLVVITTLTTLLNLAVIMAIGTTKKLHQPANYLICSLAVTDLLVAVLVMPLSIIYIVMDRWKLGYFLCEVWLSVDMTCCTCSILHLCVIALDRYWAITNAIEYARKRTAKRAALMILTVWTISIFISMPPLFWRSHRRLSPPPSQCTIQHDHVIYTIYSTLGAFYIPLTLILILYYRIYHAAKSLYQKRGSSRHLSNRSTDSQNSFASCKLTQTFCVSDFSTSDPTTEFEKFHASIRIPPFDNDLDHPGERQQISSTRERKAARILGLILGAFILSWLPFFIKELIVGLSIYTVSSEVADFLTWLGYVNSLINPLLYTSFNEDFKLAFKKLIRCREHT
UniProt	P28566
Protein Data Bank	N/A
GPCR-HGmod model	P28566
3D structure model	This predicted structure model is from GPCR-EXP P28566.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2182
IUPHAR	4
DrugBank	BE0000476

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	CAS_146-48-5 HMS3370N12 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 Corynanthin 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 BRD-A51410489-001-01-4 EINECS 208-977-7 MEGxp0_002061 MolPort-001-741-269 NSC 93133 SC-26067 Yohimban-16-carboxylic acid, methyl ester, (16.alpha.,17.beta.)- 1071758-83-2 AKOS005612952 HMS3372A16 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 beta-Yohimbin COYNANTHINE 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 BRD-A51410489-003-02-8 HMS2269J09 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 CHEMBL1531132 L000506 Methyl 17-hydroxyyohimban-16-carboxylate # NCGC00015878-08 NSC407306 STK801336 Yohimban-16.beta.-carboxylic acid, methyl ester BBL008941 BLGXFZZNTVWLAY-UHFFFAOYSA-N CTK6I8789 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 [ 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	1258.92 nM	PMID7984267	PDSP
Ki	1270.0 nM	PMID1513320	PDSP
Ki	3434.0 nM	PMID1513320	PDSP

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