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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Microtubule-associated protein tau' and Ligand = 'BDBM50295169'   
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
Microtubule-associated protein tau


(Homo sapiens (Human))		BDBM50295169
PNG
(CHEMBL4177337)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C169H270N62O59/c1-77(2)63-105(150(278)214-95(24-15-59-195-167(184)185)141(269)212-93(22-13-57-193-165(180)181)139(267)210-91(20-11-55-191-163(176)177)137(265)208-90(19-10-54-190-162(174)175)136(264)209-92(21-12-56-192-164(178)179)138(266)211-94(23-14-58-194-166(182)183)140(268)213-96(25-16-60-196-168(186)187)142(270)221-104(161(289)290)26-17-61-197-169(188)189)223-154(282)109(67-86-32-38-89(239)39-33-86)225-143(271)98(44-51-124(248)249)205-122(246)74-201-158(286)130(81(7)234)230-148(276)103(46-53-126(252)253)220-157(285)115-27-18-62-231(115)160(288)112(70-129(258)259)228-151(279)106(64-78(3)4)224-156(284)114(76-233)207-123(247)73-200-135(263)113(75-232)206-121(245)72-198-120(244)71-199-134(262)97(40-47-116(170)240)215-145(273)102(45-52-125(250)251)219-155(283)111(69-128(256)257)222-132(260)79(5)203-159(287)131(82(8)235)229-133(261)80(6)202-149(277)110(68-127(254)255)227-147(275)101(43-50-119(173)243)218-153(281)108(66-85-30-36-88(238)37-31-85)226-146(274)100(42-49-118(172)242)216-144(272)99(41-48-117(171)241)217-152(280)107(204-83(9)236)65-84-28-34-87(237)35-29-84/h28-39,77-82,90-115,130-131,232-235,237-239H,10-27,40-76H2,1-9H3,(H2,170,240)(H2,171,241)(H2,172,242)(H2,173,243)(H,198,244)(H,199,262)(H,200,263)(H,201,286)(H,202,277)(H,203,287)(H,204,236)(H,205,246)(H,206,245)(H,207,247)(H,208,265)(H,209,264)(H,210,267)(H,211,266)(H,212,269)(H,213,268)(H,214,278)(H,215,273)(H,216,272)(H,217,280)(H,218,281)(H,219,283)(H,220,285)(H,221,270)(H,222,260)(H,223,282)(H,224,284)(H,225,271)(H,226,274)(H,227,275)(H,228,279)(H,229,261)(H,230,276)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,289,290)(H4,174,175,190)(H4,176,177,191)(H4,178,179,192)(H4,180,181,193)(H4,182,183,194)(H4,184,185,195)(H4,186,187,196)(H4,188,189,197)/t79-,80-,81+,82+,90+,91+,92+,93+,94+,95+,96+,97-,98-,99-,100-,101-,102-,103-,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,130-,131-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 763n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human Tau (1 to 441 residues) by ITC method

Eur J Med Chem 146: 251-259 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.063
BindingDB Entry DOI: 10.7270/Q2QZ2DH7
More data for this
Ligand-Target Pair