Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrase' and Ligand = 'BDBM50484860'   

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)	BDBM50484860 (CHEMBL2012379) Show SMILES CO[C@@H]1[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)OCCCCCCNC(=O)c%12cc(Cl)c(C(O)=O)c(c%12Cl)-c%12c%13cc(Cl)c(O)c(Cl)c%13oc%13c(Cl)c(=O)c(Cl)cc%12%13)O[C@H]([C@@H]%11OC)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10OC)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9OC)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8OC)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7OC)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6OC)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5OC)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4OC)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3OC)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2OC)n2cnc3c2nc(N)[nH]c3=O)O[C@H]1n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C141H166Cl6N35O91P11/c1-229-99-86(192)56(252-119(99)172-24-16-67(183)157-135(172)200)35-242-275(209,210)270-96-64(260-127(107(96)237-9)180-47-154-81-111(180)165-132(149)169-116(81)195)43-249-280(219,220)269-94-63(258-125(105(94)235-7)178-30-22-73(189)163-141(178)206)42-248-282(223,224)272-97-65(261-128(108(97)238-10)181-48-155-82-112(181)166-133(150)170-117(82)196)44-250-281(221,222)268-93-61(256-124(104(93)234-6)177-29-21-72(188)162-140(177)205)40-246-278(215,216)266-91-59(254-122(102(91)232-4)175-27-19-70(186)160-138(175)203)38-244-276(211,212)264-89-58(253-120(100(89)230-2)173-25-17-68(184)158-136(173)201)37-243-277(213,214)265-90-60(255-121(101(90)231-3)174-26-18-69(185)159-137(174)202)39-245-279(217,218)267-92-62(257-123(103(92)233-5)176-28-20-71(187)161-139(176)204)41-247-283(225,226)273-98-66(262-129(109(98)239-11)182-49-156-83-113(182)167-134(151)171-118(83)197)45-251-284(227,228)271-95-57(259-126(106(95)236-8)179-46-153-80-110(179)164-131(148)168-115(80)194)36-241-274(207,208)240-31-15-13-12-14-23-152-114(193)52-34-53(142)75(130(198)199)76(77(52)145)74-50-32-54(143)84(190)78(146)87(50)263-88-51(74)33-55(144)85(191)79(88)147/h16-22,24-30,32-34,46-49,56-66,86,89-109,119-129,190,192H,12-15,23,31,35-45H2,1-11H3,(H,152,193)(H,198,199)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,157,183,200)(H,158,184,201)(H,159,185,202)(H,160,186,203)(H,161,187,204)(H,162,188,205)(H,163,189,206)(H3,148,164,168,194)(H3,149,165,169,195)(H3,150,166,170,196)(H3,151,167,171,197)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,86-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	52	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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