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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	Yohimbine
Molecular formula	C21H26N2O3
IUPAC name	methyl (1S,15R,18S,19R,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	D0H4JM Yohimex EINECS 205-672-0 HY-12715 (16alpha,17alpha)-17-Hydroxy-yohimban-16-carboxylic acid methyl ester KBio3_001032 17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate AC1L1S1D NCGC00025018-06 API0006398 Prestwick3_000584 Bio1_001433 SR-01000075297 BRN 0097276 Yohimar Yohimbe Extract Yohimbine DB01392 ZINC3860825 HMS1362N17 Johimbin Lopac0_001210 37247-87-3 MLS000728591 Amberlite CG-400 NCGC00025018-11 BDBM50013515 SC-25096 BLGXFZZNTVWLAY-SCYLSFHTSA-N Tox21_110019 C09256 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)- cid_6169 Yohimbin YOHIMBINE CHLORIDE DSSTox_RID_79446 HMS2089G19 (+)-Yohimbin KBio2_005712 17-Hydroxyyohimban-16-carboxylic acid methyl ester methyl (16alpha,17alpha)-17-hydroxyyohimban-16-carboxylate NCGC00013260-01 Aphrodyne Prestwick1_000584 Bio1_000455 SMR000470778 BRD-K35586044-003-03-0 UNII-2Y49VWD90Q CCRIS 9415 Yohimban-16alpha-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI) CS-5173 Dayto himbin Yoman GS-5751 I14-13374 (16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester KBioGR_000576 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 methyl 17alpha-hydroxyyohimban-16alpha-carboxylate Actibine NCGC00025018-07 Baron-X Quebrachin Bio2_000458 SR-01000075297-5 BSPBio_000428 Yohimban-16-.alpha.-carboxylic acid, 17-.alpha.-hydroxy-, methyl ester CHEMBL15245 YOHIMBE HYDROCHLORIDE DSSTox_CID_20130 HMS1792N17 KBio2_000576 146-48-5 LS-162738 4-25-00-01237 (Beilstein Handbook Reference) MolPort-001-794-653 AN-23279 NSC19509 BDBM50203564 SCHEMBL33954 BPBio1_000472 Tox21_110019_1 CAS-146-48-5 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)- (9CI) cid_8969 Yohimbol-16alpha-carboxylic acid, methyl ester (6CI) DTXSID9040130 HMS2234C18 (+)-Yohimbine KBio3_001031 17a-hydroxy-16a-methoxycarbonyl-yohimbane methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0;{2,10}.0;{4,9}.0;{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate 65Y190 NCGC00025018-05 Aphrosol Prestwick2_000584 Bio1_000944 SPBio_002647 BRD-K35586044-003-11-3 Yocon CHEBI:10093 Yohimbe bark extract D08685 Yovital GTPL102 IDI1_002213 (1R,2S,4aR,13bS,14aS)-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 hydrochloride KBioSS_000576 2Y49VWD90Q methyl hydroxy[?]carboxylate AKOS015902024 NCGC00025018-10 BCBcMAP01_000032 Quebrachine Bio2_000938 Thybine BSPBio_001236 Yohimban-16-alpha-carboxylic acid, 17-alpha-hydroxy-, methyl ester CHEMBL537669 Yohimbic acid methyl ester Yohimbine (DCF) DSSTox_GSID_40130 HMS1990N17 KBio2_003144 17-Hydroxy-yohimbane-16-carboxylic acid methyl ester MCULE-1043513122 MRF-0000020 APHRODINE Prestwick0_000584 Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv. SMP1_000320 BRD-K35586044-001-02-6 trans-Quinolizidine yohimbine CCG-205284 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)-(9CI) Corynine [ Show all ]
Inchi Key	BLGXFZZNTVWLAY-SCYLSFHTSA-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+/m0/s1
PubChem CID	8969
ChEMBL	CHEMBL15245
IUPHAR	102
BindingDB	50203564, 50013515
DrugBank	DB01392
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	3.6 nM	PMID7658428	BindingDB,ChEMBL
Ki	142.0 nM	PMID1706716	BindingDB
Ki	200.0 nM	PMID6088770	BindingDB,ChEMBL
Ki	220.0 nM	PMID6139479, PMID2999400	BindingDB,ChEMBL

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