coenzyme A   

GtoPdb Ligand ID: 3044

Synonyms: co-enzyme-A | CoA
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 22
Hydrogen bond donors 9
Rotatable bonds 20
Topological polar surface area 414.79
Molecular weight 767.12
XLogP -5.83
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric SMILES SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChI Key RGJOEKWQDUBAIZ-IBOSZNHHSA-N

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Similar Ligands
Ip5I
Targets
P2X1
L-βγ-meATP
Targets
P2X1
αβ-meATP
Targets
P2X1; P2X3
[35S]dATPαS
[35S]ATPαS
[35S]ADPβS
Targets
P2Y1 receptor
ARL66096
Targets
P2Y12 receptor
MRS2365
Targets
P2Y1 receptor
apadenoson
Targets
A1 receptor; A2A receptor; A3 receptor
(S)-3-hydroxy-3-methylglutaryl-CoA
Targets
hydroxymethylglutaryl-CoA reductase; hydroxymethylglutaryl-CoA synthase 1
NADPH
Targets
hydroxymethylglutaryl-CoA reductase; squalene synthase
NADP+
acetyl CoA
Targets
Acetyl-CoA carboxylase 1; Acetyl-CoA carboxylase 2; AcetylCoA transporter; acetyl-CoA acetyltransferase 1; hydroxymethylglutaryl-CoA synthase 1
acetoacetyl CoA
Targets
acetyl-CoA acetyltransferase 1; hydroxymethylglutaryl-CoA synthase 1
NAD
Targets
P2Y11 receptor; TRPM2
AMP-PNP
Targets
TRPM4
ADP ribose
Targets
TRPM2
NAADP
Targets
P2Y11 receptor; TRPM2
oleoyl-CoA
Targets
Kir2.1
cyclic AMP
Targets
CNGA1; CNGA2; CNGA3; HCN1; HCN2; HCN4; OATP4C1; phosphodiesterase 11A; phosphodiesterase 1C; phosphodiesterase 4A; phosphodiesterase 4D; phosphodiesterase 5A; phosphodiesterase 7A; phosphodiesterase 7B; phosphodiesterase 8B... click on ligand to see complete list
INS49266
Targets
P2Y12 receptor
[33P]2MeSADP
Targets
P2Y13 receptor
cangrelor
Targets
GPR17; P2Y12 receptor; P2Y13 receptor
ADPβS
Targets
P2Y11 receptor; P2Y12 receptor; P2Y13 receptor; P2Y1 receptor
AR-C67085
Targets
P2Y11 receptor; P2Y12 receptor
BzATP
Targets
P2X1; P2X3; P2X7; P2Y11 receptor
dATP
Targets
P2Y11 receptor
[3H]2MeSADP
Targets
P2Y12 receptor; P2Y1 receptor
Ap4A
Targets
P2Y12 receptor; P2Y13 receptor; P2Y2 receptor; P2Y4 receptor
ADP
Targets
P2Y11 receptor; P2Y12 receptor; P2Y13 receptor; P2Y1 receptor; P2Y6 receptor; Peroxisomal membrane protein; SLC25A42; TRPM4; phosphomevalonate kinase
ATP
Targets
GPR17; IP3R1; Kir6.1; P2X1; P2X2; P2X3; P2X4; P2X5; P2X6; P2X7; P2Y11 receptor; P2Y13 receptor; P2Y1 receptor; P2Y2 receptor; P2Y4 receptor... click on ligand to see complete list
ATPγS
Targets
P2Y11 receptor; P2Y13 receptor; P2Y1 receptor
dATPαS
Targets
P2Y1 receptor
2MeSATP
Targets
P2Y11 receptor; P2Y13 receptor; P2Y1 receptor; P2Y6 receptor
2-chloroadenosine-5-triphosphate
Targets
P2Y1 receptor
A3P5PS
Targets
PAPS transporter 1; PAPS transporter 2
2',3'-ddATP
Targets
P2Y1 receptor
2MeSADP
Targets
P2Y12 receptor; P2Y13 receptor; P2Y1 receptor
mipomersen
diadenosine diphosphate
Cl-IB-MECA
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
MPC-MECA
Targets
A3 receptor
[125I]AB-MECA
Targets
A3 receptor
piclidenoson
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
[3H]CGS 21680
Targets
A2A receptor
[3H]NECA
Targets
A2A receptor; A3 receptor
AB-MECA
Targets
A2A receptor; A3 receptor
(R,S)-PHPNECA
Targets
A1 receptor; A2A receptor; A3 receptor
2-hexynyl-NECA
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
CGS 21680
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
NECA
Targets
A1 receptor; A2A receptor; A2B receptor; A3 receptor
PENECA
Targets
A1 receptor; A2A receptor; A3 receptor
NADH
Targets
squalene synthase
[14C]acetylCoA
Targets
AcetylCoA transporter
propionyl-CoA
Targets
Propionyl-CoA carboxylase
8-pCPT-2'-O-Me-cAMP
αβ-methyleneADP
Targets
Ecto-5'-Nucleotidase
[3H]cAMP
Targets
protein kinase A
N6 benzyl-cAMP
Targets
protein kinase A
Rp-cAMPS
Targets
protein kinase A
methylmalonyl-CoA
malonyl-CoA
Targets
Malonyl-CoA decarboxylase
bucladesine
[3H]αβ-meATP
Ap3a
Ap5a
[35S]ATPγS
evodenoson
CP608,039
Targets
A1 receptor; A3 receptor
2-phenylethylyl-adenosine derivative
Targets
A3 receptor
compound 3a [PMID: 22873688]
Targets
P2Y1 receptor
[3H]PSB-0413
Targets
P2Y12 receptor
compound 4 [PMID: 23083103]
Targets
P2Y12 receptor
OAADPR
Targets
TRPM2
palmitoyl-CoA
UK-432,097
Targets
A2A receptor
2-Cl-ADP(α-BH3)
Targets
P2Y1 receptor
compound 48 [PMID: 25815140]
Targets
Sodium/nucleoside cotransporter 2
ARL 67156
Targets
ectonucleoside triphosphate diphosphohydrolase 1
2'3'-cGAMP
Targets
stimulator of interferon response cGAMP interactor 1
nusinersen
ADU-S100
Targets
stimulator of interferon response cGAMP interactor 1
volanesorsen