acompound

Showing entry for Brucine

General Compound Information
BXGC Id	BXGC0020583
Compound Name	Brucine
Structure
Formula	C23H26N2O4
InchiKey	RRKTZKIUPZVBMF-IBTVXLQLSA-N
SMILES	COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
Inchi	InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
IUPAC	(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
Molecular Weight	394.19
Pubchem Id	442021
Chembl Id	CHEMBL501756

Targets of Information Source

DrugBank

n.a

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

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

50401037

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	BXGT007676	Muscarinic acetylcholine receptor M1	reviewed	G-protein coupled receptor	CHRM1	44668.36	-	-	-

CHEMBL

CHEMBL501756

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
P11229	BXGT007676	Muscarinic acetylcholine receptor M1	reviewed	G-protein coupled receptor	CHRM1	pEC50	-	-	-
P08173	BXGT006738	Muscarinic acetylcholine receptor M4	reviewed	G-protein coupled receptor	CHRM4	Affinity	'='	4	-
P11229	BXGT007676	Muscarinic acetylcholine receptor M1	reviewed	G-protein coupled receptor	CHRM1	Cooperativity	'='	1	-
P20309	BXGT008562	Muscarinic acetylcholine receptor M3	reviewed	G-protein coupled receptor	CHRM3	Cooperativity	'='	0	-
P11229	BXGT007676	Muscarinic acetylcholine receptor M1	reviewed	G-protein coupled receptor	CHRM1	Affinity	'='	4	-
P20309	BXGT008562	Muscarinic acetylcholine receptor M3	reviewed	G-protein coupled receptor	CHRM3	Affinity	'='	2	-
P08912	BXGT006840	Muscarinic acetylcholine receptor M5	reviewed	G-protein coupled receptor	CHRM5	Affinity	'='	4	-
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	117	%
P11229	BXGT007676	Muscarinic acetylcholine receptor M1	reviewed	G-protein coupled receptor	CHRM1	Affinity	'='	4	-
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	8199	nM
Q16637	BXGT013646	Survival motor neuron protein	reviewed	Epigenetic regulator	SMN1	Potency	'='	794	nM
P08172	BXGT006737	Muscarinic acetylcholine receptor M2	reviewed	G-protein coupled receptor	CHRM2	Affinity	'='	4	-
P08912	BXGT006840	Muscarinic acetylcholine receptor M5	reviewed	G-protein coupled receptor	CHRM5	Cooperativity	'<'	0	-
P20309	BXGT008562	Muscarinic acetylcholine receptor M3	reviewed	G-protein coupled receptor	CHRM3	Affinity	'='	3	-
P08172	BXGT006737	Muscarinic acetylcholine receptor M2	reviewed	G-protein coupled receptor	CHRM2	Cooperativity	'='	0	-
P08173	BXGT006738	Muscarinic acetylcholine receptor M4	reviewed	G-protein coupled receptor	CHRM4	Cooperativity	'='	0	-
P08172	BXGT006737	Muscarinic acetylcholine receptor M2	reviewed	G-protein coupled receptor	CHRM2	Affinity	'='	4	-
P08173	BXGT006738	Muscarinic acetylcholine receptor M4	reviewed	G-protein coupled receptor	CHRM4	Affinity	'='	4	-
P11229	BXGT007676	Muscarinic acetylcholine receptor M1	reviewed	G-protein coupled receptor	CHRM1	Ki	'='	44668	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	14963	nM
P08912	BXGT006840	Muscarinic acetylcholine receptor M5	reviewed	G-protein coupled receptor	CHRM5	Affinity	'='	3	-
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	IC50	'>'	200	ug.mL-1
P11229	BXGT007676	Muscarinic acetylcholine receptor M1	reviewed	G-protein coupled receptor	CHRM1	Cooperativity	'='	2	-
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	20596	nM
P08172	BXGT006737	Muscarinic acetylcholine receptor M2	reviewed	G-protein coupled receptor	CHRM2	Cooperativity	'='	2	-
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	920	nM
P11229	BXGT007676	Muscarinic acetylcholine receptor M1	reviewed	G-protein coupled receptor	CHRM1	pKx	'='	4	-
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	229	%
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	410	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	44668	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01936	Brucea javanica	Brucea javanica	Medicinal Plant

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}