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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone acetyltransferase p300' and Ligand = 'BDBM50255524'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50255524
PNG
(Ac-SGRGK(CoA)GGKGLGKGGAKRHRK | CHEMBL505605)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(O)=O |r,wU:139.142,65.64,67.76,29.88,108.113,153.155,93.103,174.177,wD:68.68,70.71,49.49,144.146,12.17,164.166,4.4,185.188,122.124,(32.95,-10.85,;32.95,-9.29,;34.26,-8.53,;31.63,-8.53,;31.63,-6.98,;30.31,-6.18,;28.99,-6.97,;28.99,-8.52,;27.64,-6.19,;26.3,-6.95,;24.94,-6.21,;24.94,-4.69,;23.63,-6.97,;23.63,-8.52,;24.94,-9.28,;24.94,-10.84,;26.26,-11.59,;26.25,-13.1,;22.32,-6.16,;21.02,-6.99,;21.02,-8.55,;19.66,-6.21,;18.3,-6.93,;16.95,-6.2,;16.95,-4.67,;15.63,-6.95,;14.32,-6.15,;13.03,-6.99,;13.03,-8.54,;11.68,-6.2,;11.68,-4.69,;13.03,-3.91,;13.03,-2.39,;14.37,-1.62,;14.37,-.08,;15.75,.61,;17.08,-.16,;15.75,2.15,;17.08,2.92,;18.42,3.69,;18.42,5.23,;19.76,6.01,;21.09,5.23,;21.09,3.69,;22.42,6.01,;23.77,5.23,;25.1,6.01,;25.1,7.55,;23.77,8.33,;26.43,8.33,;26.43,9.86,;27.77,7.55,;29.11,6.77,;28.54,8.89,;27,6.21,;27.77,4.88,;27,3.53,;26.23,2.2,;25.66,4.31,;28.33,2.77,;28.33,1.22,;28.33,-.32,;26.79,1.22,;29.88,1.22,;30.64,2.56,;32.19,2.56,;33.1,3.81,;34.56,3.33,;34.56,1.79,;35.81,.88,;33.1,1.32,;32.62,-.15,;33.65,-1.29,;34.68,-2.44,;32.5,-2.33,;34.8,-.26,;35.81,4.24,;35.81,5.78,;37.28,6.26,;38.18,5.01,;39.71,4.85,;40.62,6.1,;40.34,3.44,;39.44,2.19,;37.9,2.36,;37.28,3.76,;10.29,-6.87,;8.9,-6.2,;8.9,-4.68,;7.58,-6.96,;6.26,-6.17,;4.94,-6.96,;4.94,-8.51,;3.59,-6.18,;3.59,-4.66,;4.94,-3.88,;4.94,-2.37,;6.27,-1.6,;6.25,-.06,;4.94,.8,;7.61,.79,;2.23,-6.9,;.86,-6.19,;.86,-4.67,;-.47,-6.95,;-1.76,-6.12,;-3.06,-6.95,;-3.06,-8.48,;-4.39,-6.18,;-4.39,-4.63,;-3.02,-3.68,;-5.77,-6.86,;-7.14,-6.17,;-8.48,-6.94,;-7.14,-4.63,;32.95,-6.22,;32.95,-4.7,;34.29,-6.96,;35.63,-6.2,;36.98,-6.97,;36.98,-8.53,;38.31,-6.2,;39.64,-6.98,;39.64,-8.53,;40.96,-9.29,;40.96,-10.85,;42.28,-11.6,;42.22,-13.16,;40.96,-6.22,;40.96,-4.7,;42.28,-7.02,;43.62,-6.26,;44.97,-7.04,;44.97,-8.6,;46.31,-6.28,;47.68,-6.98,;49,-6.22,;49,-4.71,;50.29,-7.06,;51.61,-6.28,;51.61,-4.76,;52.96,-7.05,;52.96,-8.61,;54.3,-6.29,;55.68,-6.98,;55.68,-8.54,;56.99,-9.3,;56.99,-10.85,;58.31,-11.61,;58.23,-13.21,;56.99,-6.22,;56.99,-4.7,;58.31,-7.03,;59.63,-6.25,;59.63,-4.74,;60.98,-3.96,;60.98,-2.44,;62.33,-1.68,;62.38,-.14,;61.02,.57,;63.66,.6,;60.98,-7.03,;60.98,-8.58,;62.32,-6.27,;63.68,-6.98,;63.68,-8.54,;65,-9.3,;66.39,-8.7,;67.42,-9.86,;66.64,-11.18,;65.14,-10.84,;65,-6.23,;65,-4.72,;66.33,-7.01,;67.66,-6.23,;67.66,-4.71,;69.01,-3.93,;69.01,-2.41,;70.36,-1.67,;70.36,-.13,;69.05,.59,;71.7,.62,;69.01,-7,;69.01,-8.55,;70.35,-6.24,;71.69,-7,;71.69,-8.56,;73,-9.32,;73,-10.88,;74.32,-11.64,;74.33,-13.2,;73,-6.25,;74.35,-7.03,;73,-4.73,)|
Show InChI InChI=1S/C107H188N43O40P3S/c1-58(2)40-70(95(170)132-48-80(159)141-62(20-7-12-29-108)91(166)128-43-75(154)126-45-77(156)138-59(3)90(165)145-66(22-9-14-31-110)97(172)146-68(27-19-36-125-106(117)118)99(174)149-71(41-61-42-119-55-134-61)100(175)147-67(26-18-35-124-105(115)116)98(173)148-69(103(177)178)24-10-15-32-111)144-82(161)50-131-93(168)63(21-8-13-30-109)140-78(157)46-127-76(155)44-129-92(167)64(142-79(158)47-130-94(169)65(25-17-34-123-104(113)114)143-81(160)49-133-96(171)72(51-151)139-60(4)152)23-11-16-33-120-83(162)53-194-39-38-121-74(153)28-37-122-101(176)87(164)107(5,6)54-187-193(184,185)190-192(182,183)186-52-73-86(189-191(179,180)181)85(163)102(188-73)150-57-137-84-88(112)135-56-136-89(84)150/h42,55-59,62-73,85-87,102,151,163-164H,7-41,43-54,108-111H2,1-6H3,(H,119,134)(H,120,162)(H,121,153)(H,122,176)(H,126,154)(H,127,155)(H,128,166)(H,129,167)(H,130,169)(H,131,168)(H,132,170)(H,133,171)(H,138,156)(H,139,152)(H,140,157)(H,141,159)(H,142,158)(H,143,160)(H,144,161)(H,145,165)(H,146,172)(H,147,175)(H,148,173)(H,149,174)(H,177,178)(H,182,183)(H,184,185)(H2,112,135,136)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H2,179,180,181)/t59-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,85+,86+,87-,102+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.88E+3n/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)


Article DOI: 10.1016/j.bmc.2008.12.014
BindingDB Entry DOI: 10.7270/Q2K35VKS
More data for this
Ligand-Target Pair