Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrase' and Ligand = 'BDBM50484871'   

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)	BDBM50484871 (CHEMBL2011784) Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[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)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)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)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| Show InChI InChI=1S/C137H161Br4N36O79P11S/c1-52-30-167(131(194)160-114(52)181)88-20-67(247-257(201,202)223-15-11-9-8-10-14-146-130(268)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)245-109-63(99)18-65(139)107(180)101(109)141)78(235-88)38-225-265(217,218)255-75-28-97(176-50-149-104-112(176)154-128(144)158-123(104)190)243-86(75)46-232-264(215,216)253-73-26-94(173-36-58(7)120(187)166-137(173)200)241-84(73)44-231-267(221,222)256-76-29-98(177-51-150-105-113(177)155-129(145)159-124(105)191)244-87(76)47-233-263(213,214)252-72-25-93(172-35-57(6)119(186)165-136(172)199)239-82(72)42-229-261(209,210)250-70-23-91(170-33-55(4)117(184)163-134(170)197)237-80(70)40-227-259(205,206)248-68-21-89(168-31-53(2)115(182)161-132(168)195)236-79(68)39-226-260(207,208)249-69-22-90(169-32-54(3)116(183)162-133(169)196)238-81(69)41-228-262(211,212)251-71-24-92(171-34-56(5)118(185)164-135(171)198)240-83(71)43-230-266(219,220)254-74-27-96(175-49-148-103-111(175)153-127(143)157-122(103)189)242-85(74)45-224-258(203,204)246-66-19-95(234-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,146,151,268)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	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
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