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BDBM50367033 COENZYME_A

SMILES: CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS

InChI Key: InChIKey=RGJOEKWQDUBAIZ-IBOSZNHHSA-N

Data: 1 KI  3 IC50

PDB links: 432 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50367033   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Choline acetylase


(Homo sapiens)
BDBM50367033
PNG
(COENZYME_A)
Show SMILES CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Show 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
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PubMed
7.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50367033
PNG
(COENZYME_A)
Show SMILES CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Show 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
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Article
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n/an/a 4.59E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant p300


Bioorg Med Chem 17: 1381-6 (2009)

More data for this
Ligand-Target Pair
Histone acetyltransferase PCAF


(Homo sapiens)
BDBM50367033
PNG
(COENZYME_A)
Show SMILES CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Show 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
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n/an/a 4.19E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of PCAF HAT domain (493-658) expressed in Escherichia coli BL21 (DE3)


Bioorg Med Chem 17: 1381-6 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT5


(Homo sapiens)
BDBM50367033
PNG
(COENZYME_A)
Show SMILES CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Show 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
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n/an/a 8.23E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3) by liquid scintillation


Bioorg Med Chem 17: 1381-6 (2009)

More data for this
Ligand-Target Pair