CHEMBL6966 - Purchasable Bioactives

76 items from 51 vendors

vendor	vendor_id
1pchembb	1P003A1I, 1P00BXZT, 1P00BYUT
abovchem	HY-A0064
accela	SY073165
aksci-v	9874AJ
aladdinsci	V111249, V303890, V421803
amc	3452
apichem	AC-16016, AC-16228, AC-8483
apollobio	BIV1326
aronisbb	BBC/320
astateche	D78147
astateche-v	D88195
astatechp-v	AT14142
bcp	BCP06465
boerchembb	BC210130
bosche	V4608, V3735, V3735
cayman	14288
chebi	CHEBI:77733, CHEBI:77734, CHEBI:77739, CHEBI:77736, CHEBI:77741
chemodexe	V0007
chemscene	CS-0111666
chemyuhao	LQ0624
dball	DB00661, DB14063
dbap	DB00661
dbex	DB14063
dbfda	DB00661
fda	DB00661
hairui	HR137435, HR130605
hmdbdrug	HMDB0001850
ibsdrugs	Bio-0754
indofine	BIO-424
innovabb	BBS-00028739
keggcviapc	C07188
keggdviapc	D00619, D02356
keyobio	AS-16018
labseekerbb	SC-18887
lincs	BRD-A09533288
mayb	RJC01232
mce	HY-135336A, HY-135336, HY-14275
mce-v	HY-14275R
mcee	HY-A0064, HY-A0064R
molepedia	M10179345P
molnova	M12122, M27305
oakwoode	047206
pdb	4YH
pipharm	PI-11396, PI-13970
selleck	S4202
struchembb	SC-17292, SC-18887
targetmol	T1010, T20656, T12646, T13879
targetmolbio	T1010
tetrahedronbb	TS82482, TS72564
tocris	0654
urine	HMDB0001850

22 unique SMILES at similarity level 1

COc1ccc(cc1OC)CCNCCCC(c2ccc(c(c2)OC)OC)(C(C)C)C#N

1pchembb (1)

vendor_id	similarity_code
1P0063LM	[1,0,0,0,0,0\|0,0,0]=1

COC1=CC=C(CCNCCCC(C#N)(C(C)C)C2=CC=C(OC)C(OC)=C2)C=C1OC

abovchem (1)

vendor_id	similarity_code
HY-100750	[1,0,0,0,0,0\|0,0,0]=1

COC1=CC=C(CCNCCCC(C#N)(C2=CC(OC)=C(OC)C=C2)C(C)C)C=C1OC

akscip-v (1)

vendor_id	similarity_code
Z3358	[1,0,0,0,0,0\|0,0,0]=1

apichem (1)

vendor_id	similarity_code
AC-15973	[1,0,0,0,0,0\|0,0,0]=1

chemyuhao (1)

vendor_id	similarity_code
LX2468	[1,0,0,0,0,0\|0,0,0]=1

CC(C)C(CCCNCCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC

cayman (1)

vendor_id	similarity_code
20950	[1,0,0,0,0,0\|0,0,0]=1

chebi (1)

vendor_id	similarity_code
CHEBI:134080	[1,0,0,0,0,0\|0,0,0]=1

tetrahedronbb (1)

vendor_id	similarity_code
TS82185	[1,0,0,0,0,0\|0,0,0]=1

CC(C)[C@@](CCC[NH+](C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC

chebi (1)

vendor_id	similarity_code
CHEBI:77737	[0,0,0,0,0,0\|0,0,1]=1

CC(C)[C@@](CCCNCCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC

chebi (1)

vendor_id	similarity_code
CHEBI:134082	[1,0,0,0,0,0\|0,0,0]=1

CC(C)[C@](CCCNCCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC

chebi (1)

vendor_id	similarity_code
CHEBI:134081	[1,0,0,0,0,0\|0,0,0]=1

COC1=CC=C(CCNCCCC(C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)C=C1OC

chemscenee (1)

vendor_id	similarity_code
CS-5985	[1,0,0,0,0,0\|0,0,0]=1

chemyuhao (2)

vendor_id	similarity_code
RT16781	[1,0,0,0,0,0\|0,0,0]=1
RT17349	[1,0,0,0,0,0\|0,0,0]=1

mcee (1)

vendor_id	similarity_code
HY-100750	[1,0,0,0,0,0\|0,0,0]=1

molnova (1)

vendor_id	similarity_code
M15590	[1,0,0,0,0,0\|0,0,0]=1

COC1=CC=C(CCNCCC[C@](C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)C=C1OC

chemyuhao (1)

vendor_id	similarity_code
RT16782	[1,0,0,0,0,0\|0,0,0]=1

dball (1)

vendor_id	similarity_code
DB06669	[1,0,0,0,0,0\|0,0,0]=1

dbin (1)

vendor_id	similarity_code
DB06669	[1,0,0,0,0,0\|0,0,0]=1

COC1=CC(CCN(C)CCCC(C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)=CC=C1O

chemyuhao (1)

vendor_id	similarity_code
RT16599	[1,0,0,0,0,0\|0,0,0]=1

COC1=CC=C(CCN(C)CCC(C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)C=C1OC

chemyuhao (1)

vendor_id	similarity_code
RT2704	[0,0,0,0,1,0\|0,0,0]=1

COC1=C(OC)C=C(CCNCCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1

hmdbdrug (1)

vendor_id	similarity_code
HMDB0060540	[1,0,0,0,0,0\|0,0,0]=1

hmdbmetab (1)

vendor_id	similarity_code
HMDB0060540	[1,0,0,0,0,0\|0,0,0]=1

COC1=C(O)C=CC(=C1)C(CCCN(C)CCC2=CC(OC)=C(OC)C=C2)(C#N)C(C)C

hmdbdrug (1)

vendor_id	similarity_code
HMDB0014246	[1,0,0,0,0,0\|0,0,0]=1

hmdbendo (1)

vendor_id	similarity_code
HMDB0014246	[1,0,0,0,0,0\|0,0,0]=1

hmdbmetab (1)

vendor_id	similarity_code
HMDB0014246	[1,0,0,0,0,0\|0,0,0]=1

COC1=C(O)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1

hmdbdrug (1)

vendor_id	similarity_code
HMDB0013961	[1,0,0,0,0,0\|0,0,0]=1

hmdbendo (1)

vendor_id	similarity_code
HMDB0013961	[1,0,0,0,0,0\|0,0,0]=1

hmdbmetab (1)

vendor_id	similarity_code
HMDB0013961	[1,0,0,0,0,0\|0,0,0]=1

COc1ccc(CCNCCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

targetmol (2)

vendor_id	similarity_code
T12244	[1,0,0,0,0,0\|0,0,0]=1
T16339	[1,0,0,0,0,0\|0,0,0]=1

COc1ccc(CCNCCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

targetmol (1)

vendor_id	similarity_code
T30146	[1,0,0,0,0,0\|0,0,0]=1

COc1cc(ccc1O)C(CCCN(C)CCc2ccc(OC)c(OC)c2)(C#N)C(C)C

targetmol (1)

vendor_id	similarity_code
T31170	[1,0,0,0,0,0\|0,0,0]=1

COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

targetmolbio (1)

vendor_id	similarity_code
T16339	[1,0,0,0,0,0\|0,0,0]=1

[NH+](C)(CCCC(C#N)(C1=CC(OC)=C(OC)C=C1)C(C)C)CCC2=CC=C(OC)C(OC)=C2

timtecbb (1)

vendor_id	similarity_code
SBB057397	[0,0,0,0,0,0\|0,0,1]=1

COC1=C(OC)C=C(CCNCCCC(C#N)(C2=CC(OC)=C(OC)C=C2)C(C)C)C=C1

urine (1)

vendor_id	similarity_code
HMDB0060540	[1,0,0,0,0,0\|0,0,0]=1

COC1=C(O)C=CC(C(C#N)(CCCN(C)CCC2=CC(OC)=C(OC)C=C2)C(C)C)=C1

urine (1)

vendor_id	similarity_code
HMDB0014246	[1,0,0,0,0,0\|0,0,0]=1

COC1=C(O)C=C(CCN(C)CCCC(C#N)(C2=CC(OC)=C(OC)C=C2)C(C)C)C=C1

urine (1)

vendor_id	similarity_code
HMDB0013961	[1,0,0,0,0,0\|0,0,0]=1

15 unique SMILES at similarity level 2

COc1ccc(CCN(C)CCC[C@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC

001chem (1)

vendor_id	similarity_code
DY551391	[0,2,0,0,0,0\|0,0,0]=2

COc1ccc(cc1OC)CCN(CCCC(c2cc(OC)c(c(c2)OC)OC)(C(C)C)C#N)C

1pchembb (1)

vendor_id	similarity_code
1P01DNP2	[0,2,0,0,0,0\|0,0,0]=2

COC1=CC(C(C#N)(CCCN(C)CCC2=CC(OC)=C(OC)C=C2)C(C)C)=CC(OC)=C1OC

aksci-v (1)

vendor_id	similarity_code
X3808	[0,2,0,0,0,0\|0,0,0]=2

akscip (1)

vendor_id	similarity_code
8484AA	[0,2,0,0,0,0\|0,0,0]=2

dball (1)

vendor_id	similarity_code
DB12923	[0,2,0,0,0,0\|0,0,0]=2

dbin (1)

vendor_id	similarity_code
DB12923	[0,2,0,0,0,0\|0,0,0]=2

mcee (1)

vendor_id	similarity_code
HY-14276A	[0,2,0,0,0,0\|0,0,0]=2

molcore (1)

vendor_id	similarity_code
MC114903	[0,2,0,0,0,0\|0,0,0]=2

targetmolbio (2)

vendor_id	similarity_code
T11353	[0,2,0,0,0,0\|0,0,0]=2
T11353L	[0,2,0,0,0,0\|0,0,0]=2

COC1=CC([C@](C#N)(CCCN(C)CCC2=CC(OC)=C(OC)C=C2)C(C)C)=CC(OC)=C1OC

astatechp-v (1)

vendor_id	similarity_code
I11594	[0,2,0,0,0,0\|0,0,0]=2

N#CC(C(C)C)(CCCN(CCC1=CC=CC(OC)=C1)C)C2=CC=C(OC)C(OC)=C2

bcp (1)

vendor_id	similarity_code
BCP07452	[2,0,0,0,0,0\|0,0,0]=2

CC(C)C(CCCN(C)CCc1cccc(c1)OC)(C#N)c2ccc(c(c2)OC)OC

chebi (1)

vendor_id	similarity_code
CHEBI:34673	[2,0,0,0,0,0\|0,0,0]=2

tetrahedronbb (1)

vendor_id	similarity_code
TS69951	[2,0,0,0,0,0\|0,0,0]=2

COC1=CC(CCN(C)CCCC(C#N)(C2=CC(OC)=C(OC)C=C2)C(C)C)=CC=C1

keggcviapc (1)

vendor_id	similarity_code
C13763	[2,0,0,0,0,0\|0,0,0]=2

COC1=CC=C(CCN(C)CCCC(C#N)(C2=CC(OC)=C(OC)C(OC)=C2)C(C)C)C=C1OC

keggcviapc (1)

vendor_id	similarity_code
C13764	[0,2,0,0,0,0\|0,0,0]=2

keggdviapc (2)

vendor_id	similarity_code
D01969	[0,2,0,0,0,0\|0,0,0]=2
D08009	[0,2,0,0,0,0\|0,0,0]=2

keyobio (1)

vendor_id	similarity_code
HS-0066	[0,2,0,0,0,0\|0,0,0]=2

COC1=CC=CC(CCN(C)CCCC(C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)=C1

mce-v (1)

vendor_id	similarity_code
HY-U00056	[2,0,0,0,0,0\|0,0,0]=2

COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC

molnova (2)

vendor_id	similarity_code
M26223	[0,2,0,0,0,0\|0,0,0]=2
M26224	[0,2,0,0,0,0\|0,0,0]=2

COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC

targetmol (1)

vendor_id	similarity_code
T11353	[0,2,0,0,0,0\|0,0,0]=2

COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC

targetmol (1)

vendor_id	similarity_code
T24083	[0,2,0,0,0,0\|0,0,0]=2

CC(C)(C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC)OC

tetrahedronbb (1)

vendor_id	similarity_code
TS83018	[0,2,0,0,0,0\|0,0,0]=2

CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2cc(c(c(c2)OC)OC)OC

tetrahedronbb (1)

vendor_id	similarity_code
TS72922	[0,2,0,0,0,0\|0,0,0]=2

CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2cc(c(c(c2)OC)OC)OC

tetrahedronbb (1)

vendor_id	similarity_code
TS72921	[0,2,0,0,0,0\|0,0,0]=2

1 unique SMILES at similarity level 4

COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(Cl)c(Cl)c2)cc1OC

targetmol (1)

vendor_id	similarity_code
T23932	[2,0,0,0,0,0\|2,0,0]=4