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GPCR

Name	Alpha-1B adrenergic receptor
Species	Rattus norvegicus (Rat)
Gene	Adra1b
Synonym	adrenergic receptor alpha 1B-adrenoceptor alpha 1B-adrenoreceptor adrenergic alpha 1B receptor Alpha-1B adrenoceptor Alpha-1B adrenoreceptor alpha1B-adrenergic receptor alpha1B-adrenoceptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	515
Amino acid sequence	MNPDLDTGHNTSAPAHWGELKDDNFTGPNQTSSNSTLPQLDVTRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAIADLLLSFTVLPFSATLEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFMRILGCQCRGGRRRRRRRRLGACAYTYRPWTRGGSLERSQSRKDSLDDSGSCMSGTQRTLPSASPSPGYLGRGTQPPVELCAFPEWKPGALLSLPEPPGRRGRLDSGPLFTFKLLGDPESPGTEGDTSNGGCDTTTDLANGQPGFKSNMPLAPGHF
UniProt	P15823
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	CHEMBL315
IUPHAR	23
DrugBank	N/A

Ligand

Name	ketoconazole
Molecular formula	C26H28Cl2N4O4
IUPAC name	1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Molecular weight	531.434
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.3
Synonyms	Panfungol 142128-57-2 SCHEMBL41473 AC1L2ICI Xolegel (TN) D10950 Fungoral Ketoconazole [USAN:BAN:INN:JAN] KS-00000L5J NCGC00016907-01 Nizoral a-D (-)-Ketoconazole 1-(4-(4-(((2S,4R)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one Piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis- 2S,4R Ketoconazole Teryzolin BDBM31768 COR-003 DTXSID60161949 Ketocanazole Ketoconazolum Levoketoconazole [USAN] NCGC00016907-04 Nizoral Shampoo 1-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one R-41400 65277-42-1 UNII-R9400W927I component XMAYWYJOQHXEEK-ZEQKJWHPSA-N CAS-65277-42-1 CS-0016830 Feoris, Nizoral Ketoisdin MolPort-006-167-686 Nizoral (+-)-cis-1-Acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine Orifungal Piperazine, (-)-1-acetyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]- 142128-59-4 Sebazole ACT02655 ZINC643153 CHEMBL295698 DIO-902 HSDB 7447 Ketoconazole [USAN:USP:INN:BAN:JAN] Levoketoconazole NCGC00016907-02 Nizoral a-D Shampoo (2S,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine 1-(4-(4-(((2S,4R)-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis- 2S,4R-Ketoconazole Terzolin Brizoral COR003 EINECS 265-667-4 Ketoconazol Ketoconazolum [INN-Latin] Lopac-K-1003 NCGC00161836-01 (+)-(2R,4S)-Ketoconazole Normocort Orifungal M 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone SB18976 72093-26-6 XMAYWYJOQHXEEK-ZEQKJWHPSA-N CHEBI:47518 D00351 Fungarest Ketoconazole (JP17/USP) Ketozole NCGC00015577-01 Nizoral (TN) (-)-(2S,4R)-Ketoconazole piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis- 2DJ8R0NT7K SMR001819845 AKOS022172422 cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-ketoconazol DS-6676 HY-B0105B Ketoconazole, (2S,4R)- Levoketoconazole (USAN/INN) NCGC00016907-03 Nizoral Cream (2S,4R)-ketoconazole 1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine R 41,400 UNII-2DJ8R0NT7K BRN 4303081 CORT-001 Ethanone, 1-(4-(4-(((2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)- Ketoconazol [INN-Spanish] Ketoderm MLS006010227 NCGC00161836-02 (+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine Onofin K [ Show all ]
Inchi Key	XMAYWYJOQHXEEK-ZEQKJWHPSA-N
Inchi ID	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
PubChem CID	47576
ChEMBL	CHEMBL295698
IUPHAR	N/A
BindingDB	31768
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	22910.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	12683.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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