acompound

Showing entry for Tubocurarine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0052646
Compound Name	Tubocurarine
Structure
Formula	C37H40N2O6
InchiKey	JFJZZMVDLULRGK-URLMMPGGSA-O
SMILES	COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C
Inchi	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
IUPAC
Molecular Weight	609.3
Pubchem Id	6000
Chembl Id	CHEMBL339427

Targets of Information Source

DrugBank

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Q15822	BXGT013602	Neuronal acetylcholine receptor subunit alpha-2	reviewed	Ion channel	CHRNA2	approved	antagonist
P46098	BXGT010507	5-hydroxytryptamine receptor 3A	reviewed	Ion channel	HTR3A	approved	antagonist
P22303	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	approved	inhibitor
P36544	BXGT009926	Neuronal acetylcholine receptor subunit alpha-7	reviewed	-	CHRNA7	approved	-

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
reviewed	BXGT006896	Neuronal acetylcholine receptor subunit alpha-4	reviewed		Chrna4	9720	-	-	-
reviewed	BXGT009616	Neuronal acetylcholine receptor subunit alpha-3	reviewed	Ion channel	CHRNA3	-	2000	-	-
reviewed	BXGT012847	Neuronal acetylcholine receptor subunit alpha-7	reviewed		Chrna7	4790	-	-	-
reviewed	BXGT011678	Small conductance calcium-activated potassium channel protein 3	reviewed		Kcnn3	9200	-	-	-
reviewed	BXGT011678	Small conductance calcium-activated potassium channel protein 3	reviewed		Kcnn3	-	-	16000	-
reviewed	BXGT017618	Multidrug and toxin extrusion protein 2	reviewed	Transporter	SLC47A2	-	55500	-	-
reviewed	BXGT004140	Solute carrier family 22 member 2	reviewed	Transporter	SLC22A2	-	78800	-	-
reviewed	BXGT019660	Multidrug and toxin extrusion protein 1	reviewed	Transporter	SLC47A1	-	9400	-	-
reviewed	BXGT010407	Neuronal acetylcholine receptor subunit alpha-4	reviewed	Ion channel	CHRNA4	-	9200	-	-

CHEMBL

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
Q92887	BXGT019389	Canalicular multispecific organic anion transporter 1	reviewed	Transporter	ABCC2	IC50	'='	133000	nM
O15244	BXGT004140	Solute carrier family 22 member 2	reviewed	Transporter	SLC22A2	IC50	'='	78800	nM
Q96FL8	BXGT019660	Multidrug and toxin extrusion protein 1	reviewed	Transporter	SLC47A1	IC50	'='	9400	nM
Q86VL8	BXGT017618	Multidrug and toxin extrusion protein 2	reviewed	Transporter	SLC47A2	IC50	'='	55500	nM
A9XFY4	BXGT001818	Nicotinic acetylcholine receptor alpha 5 subunit	unreviewed	-	nAChRalpha5	Ki	'='	1880	nM
Q96FL8	BXGT019660	Multidrug and toxin extrusion protein 1	reviewed	Transporter	SLC47A1	Inhibition	'='	95	%
O94925	BXGT005342	Glutaminase kidney isoform, mitochondrial	reviewed	Enzyme	GLS	Potency	-	8912	nM
P49798	BXGT010745	Regulator of G-protein signaling 4	reviewed	Enzyme modulator	RGS4	Potency	-	37685	nM
O95342	BXGT005373	Bile salt export pump	reviewed	Transporter	ABCB11	IC50	'='	133000	nM
O15439	BXGT004169	Multidrug resistance-associated protein 4	reviewed	Transporter	ABCC4	IC50	'='	9600	nM
O95342	BXGT005373	Bile salt export pump	reviewed	Transporter	ABCB11	IC50	'>'	135000	nM
O15438	BXGT004168	Canalicular multispecific organic anion transporter 2	reviewed	Transporter	ABCC3	IC50	'='	133000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03427	Phellodendron chinense	Phellodendron chinense	Medicinal Plant
BXGF03828	Phellodendron amurense	Phellodendron amurense	Medicinal Plant
BXGF04256	Phellodendron chinese	Phellodendron chinese	Others

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}