Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrase' and Ligand = 'BDBM50484869'   

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)	BDBM50484869 (CHEMBL2011881) 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)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)OCCCCCCNC(=O)c3cc(Cl)c(C(O)=O)c(c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4oc4c(Cl)c(=O)c(Cl)cc34)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/C137H158Cl6N35O80P11/c1-50-28-168(131(196)161-114(50)182)85-17-63(179)74(237-85)35-227-260(205,206)255-71-25-93(176-47-150-103-111(176)154-128(145)158-123(103)191)245-82(71)43-234-265(215,216)254-69-23-91(174-34-56(7)120(188)167-137(174)202)243-81(69)42-233-267(219,220)257-72-26-94(177-48-151-104-112(177)155-129(146)159-124(104)192)246-83(72)44-235-266(217,218)253-68-22-90(173-33-55(6)119(187)166-136(173)201)241-79(68)40-231-263(211,212)251-66-20-88(171-31-53(4)117(185)164-134(171)199)239-77(66)38-229-261(207,208)249-64-18-86(169-29-51(2)115(183)162-132(169)197)238-76(64)37-228-262(209,210)250-65-19-87(170-30-52(3)116(184)163-133(170)198)240-78(65)39-230-264(213,214)252-67-21-89(172-32-54(5)118(186)165-135(172)200)242-80(67)41-232-268(221,222)258-73-27-95(178-49-152-105-113(178)156-130(147)160-125(105)193)247-84(73)45-236-269(223,224)256-70-24-92(175-46-149-102-110(175)153-127(144)157-122(102)190)244-75(70)36-226-259(203,204)225-13-11-9-8-10-12-148-121(189)59-16-60(138)97(126(194)195)98(99(59)141)96-57-14-61(139)106(180)100(142)108(57)248-109-58(96)15-62(140)107(181)101(109)143/h14-16,28-34,46-49,63-95,179-180H,8-13,17-27,35-45H2,1-7H3,(H,148,189)(H,194,195)(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)(H,223,224)(H,161,182,196)(H,162,183,197)(H,163,184,198)(H,164,185,199)(H,165,186,200)(H,166,187,201)(H,167,188,202)(H3,144,153,157,190)(H3,145,154,158,191)(H3,146,155,159,192)(H3,147,156,160,193)/t63-,64-,65-,66-,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+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	55	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