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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Alpha-1A adrenergic receptor
Species	Bos taurus (Bovine)
Gene	ADRA1A
Synonym	Alpha-1A adrenoceptor Alpha-1A adrenoreceptor Alpha-1C adrenergic receptor
Disease	N/A for non-human GPCRs
Length	466
Amino acid sequence	MVFLSGNASDSSNCTHPPPPVNISKAILLGVILGGLILFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNVWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQKRGLMALLCVWALSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLTIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNAQVGGSGVTSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFRPSETVFKIAFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLRRKQSSKHTLGYTLHAPSHVLEGQHKDLVRIPVGSAETFYKISKTDGVCEWKIFSSLPRGSARMAVARDPSACTTARVRSKSFLQVCCCLGPSTPSHGENHQIPTIKIHTISLSENGEEV
UniProt	P18130
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	CHEMBL4892
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	Rauwolscine
Molecular formula	C21H26N2O3
IUPAC name	methyl (1S,15S,18S,19S,20S)-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	20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, (16b,17a,20a)- AKOS032948426 BSPBio_003221 D0Z7EA GTPL223 KBioGR_000938 methyl hydroxy[?]carboxylate Prestwick3_000577 Spectrum3_001761 T4LJ7LU45W W1076 4CN-1422 BPBio1_000434 CHEBI:48562 DSSTox_GSID_45608 KBio1_000414 meso-Yohimbine NCGC00017260-06 SCHEMBL244514 Spectrum_001458 .alpha.-Yohimbine Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- (9CI) AC1LD7LA BRD-K77474816-003-09-1 Corynanthidine EINECS 205-006-9 KBio2_007074 methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate Prestwick1_000577 SPBio_002613 SR-01000075289-7 17-alpha-Hydroxy-20-alpha-yohimban-16-beta-carboxylic acid methyl ester 20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI) ZINC3977785 alpha-Yohimbine CAS-131-03-3 DivK1c_000414 IDI1_000414 KBioSS_001938 MolPort-002-513-616 Spectrum4_000319 Tox21_110811 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-beta,17-alpha,20-alpha)- (9CI) BRD-K77474816-003-04-2 DSSTox_RID_81001 KBio2_001938 Mesoyohimbine NINDS_000414 SDCCGMLS-0066742.P001 SR-01000075289 131-03-3 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (17alpha,20alpha)- AJ-47559 BSPBio_000394 D02MFI GTPL136 KBio3_002721 methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate Prestwick2_000577 Spectrum2_000870 SR-01000075289-8 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester [3H]rauwolscine BDBM50026636 CCG-205170 DSSTox_CID_25608 Isoyohimbine Lopac0_001093 NCGC00017260-05 Rauwolscine (6CI,7CI) Spectrum5_001121 UNII-T4LJ7LU45W yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- AB00514662 BRD-K77474816-003-05-9 CHEMBL10347 DTXSID2045608 KBio2_004506 Methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate Prestwick0_000577 SPBio_000919 SR-01000075289-6 [ Show all ]
Inchi Key	BLGXFZZNTVWLAY-DIRVCLHFSA-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/t12-,15+,17+,18+,19+/m1/s1
PubChem CID	643606
ChEMBL	CHEMBL10347
IUPHAR	223, 136
BindingDB	50026636
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	940.0 nM	PMID6139479, PMID6088770	BindingDB,ChEMBL

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