Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrase' and Ligand = 'BDBM50484876'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Integrase (Human immunodeficiency virus 1)	BDBM50484876 (CHEMBL2012130) Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCOP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(C(O)=O)c(c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4oc4c(Cl)c(=O)c(Cl)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r,wU:4.3,17.187,28.177,50.154,52.56,41.44,30.32,19.20,8.8,39.164,wD:6.6,15.14,26.26,37.38,48.50,(45.56,3.11,;46.89,2.32,;46.9,.78,;48.24,.01,;48.25,-1.55,;49.52,-2.44,;49.07,-3.91,;50,-5.16,;47.52,-3.94,;46.78,-5.3,;45.23,-5.33,;44.48,-6.69,;45.83,-7.43,;44.5,-8.23,;42.94,-6.7,;42.02,-5.46,;42.47,-3.98,;41.2,-3.08,;39.97,-4.02,;40.47,-5.48,;39.72,-6.85,;38.18,-6.88,;37.44,-8.24,;38.78,-8.98,;37.45,-9.77,;35.89,-8.25,;34.96,-7.02,;35.42,-5.54,;34.15,-4.64,;32.92,-5.58,;33.41,-7.04,;32.66,-8.4,;31.11,-8.43,;30.37,-9.78,;31.72,-10.54,;30.39,-11.33,;28.83,-9.8,;27.9,-8.57,;28.36,-7.09,;27.09,-6.2,;25.86,-7.13,;26.35,-8.59,;25.61,-9.94,;24.06,-9.97,;23.32,-11.32,;24.66,-12.07,;23.33,-12.87,;21.77,-11.35,;20.85,-10.1,;21.3,-8.64,;20.03,-7.74,;18.8,-8.68,;19.3,-10.13,;18.55,-11.49,;17,-11.52,;16.27,-10.17,;16.7,-8.7,;17.81,-10.22,;14.73,-10.21,;13.93,-8.89,;12.39,-8.93,;11.59,-7.61,;10.05,-7.65,;9.32,-9,;10.05,-10.36,;7.97,-9.75,;8.24,-7.9,;6.7,-7.89,;5.94,-6.55,;6.72,-5.22,;5.97,-3.89,;4.43,-3.91,;3.98,-5.38,;2.89,-3.84,;3.71,-2.55,;2.18,-2.58,;1.39,-1.26,;-.15,-1.28,;-.94,.04,;-2.47,.02,;-2.92,-1.44,;-4.01,.09,;-3.19,1.38,;-4.73,1.36,;-5.52,2.68,;-7.05,2.66,;-7.83,3.98,;-9.37,3.96,;-9.83,2.5,;-10.91,4.03,;-10.1,5.32,;-11.64,5.29,;-12.43,6.62,;-13.97,6.6,;-14.76,7.93,;-16.3,7.92,;-16.74,6.43,;-17.83,7.97,;-17.02,9.28,;-18.55,9.32,;-19.28,10.68,;-20.82,10.74,;-21.53,12.09,;-20.72,13.41,;-20.67,14.95,;-19.36,14.14,;-22.03,14.22,;-21.98,15.76,;-23.29,16.57,;-23.25,18.1,;-24.55,18.91,;-24.51,20.45,;-25.81,21.26,;-25.77,22.79,;-24.42,23.54,;-23.1,22.73,;-24.37,25.06,;-25.68,25.86,;-25.64,27.4,;-26.96,28.21,;-24.28,28.13,;-24.24,29.68,;-25.55,30.48,;-22.94,28.87,;-22.97,27.34,;-23.02,25.8,;-21.71,24.99,;-21.62,28.06,;-20.31,27.26,;-20.36,25.75,;-19.07,24.94,;-19.12,23.39,;-17.72,25.66,;-16.41,24.84,;-17.67,27.19,;-16.31,27.91,;-18.96,27.99,;-18.91,29.52,;-20.23,30.34,;-20.17,31.85,;-18.82,32.58,;-21.49,32.68,;-21.44,34.21,;-22.85,31.95,;-24.16,32.75,;-22.88,30.39,;-21.58,29.61,;20,-6.2,;18.63,-5.45,;18.61,-3.9,;17.27,-3.14,;19.94,-3.1,;19.92,-1.55,;21.3,-3.85,;21.32,-5.41,;22.67,-6.15,;27.06,-4.66,;25.65,-4.05,;25.79,-2.51,;27.3,-2.18,;28.08,-3.5,;29.61,-3.49,;30.37,-2.15,;31.91,-2.14,;29.59,-.83,;28.05,-.84,;27.26,.5,;34.12,-3.1,;32.79,-2.33,;32.79,-.78,;31.45,-.01,;34.12,-.01,;34.11,1.54,;35.45,-.77,;35.45,-2.32,;36.79,-3.09,;41.18,-1.54,;39.77,-.93,;39.91,.61,;41.41,.95,;42.2,-.38,;43.73,-.37,;44.49,.97,;46.03,.99,;43.71,2.3,;42.17,2.29,;41.37,3.6,;47.03,-2.48,;49.57,.79,;50.89,.02,;49.57,2.34,;48.23,3.1,;48.23,4.64,)| Show InChI InChI=1S/C95H124Cl6N17O64P11/c1-46-36-114(93(130)111-84(46)122)65-31-55(119)60(173-65)39-169-190(147,148)181-58-34-68(117-44-105-76-82(117)107-91(102)109-88(76)126)176-63(58)42-172-192(151,152)180-57-33-67(116-38-48(3)86(124)113-95(116)132)175-62(57)41-170-193(153,154)182-59-35-69(118-45-106-77-83(118)108-92(103)110-89(77)127)177-64(59)43-171-191(149,150)179-56-32-66(115-37-47(2)85(123)112-94(115)131)174-61(56)40-168-189(145,146)167-27-13-26-166-188(143,144)165-25-12-24-164-187(141,142)163-23-11-22-162-186(139,140)161-21-10-20-160-185(137,138)159-19-9-18-158-184(135,136)157-17-8-16-156-183(133,134)155-15-7-5-4-6-14-104-87(125)51-30-52(96)71(90(128)129)72(73(51)99)70-49-28-53(97)78(120)74(100)80(49)178-81-50(70)29-54(98)79(121)75(81)101/h28-30,36-38,44-45,55-69,119-120H,4-27,31-35,39-43H2,1-3H3,(H,104,125)(H,128,129)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,111,122,130)(H,112,123,131)(H,113,124,132)(H3,102,107,109,126)(H3,103,108,110,127)/t55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Lomonosov Moscow State University Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ...				ACS Med Chem Lett 2: 532-7 (2011) Article DOI: 10.1021/ml200066k BindingDB Entry DOI: 10.7270/Q2Z03C00
					More data for this Ligand-Target Pair