Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Fucose-binding lectin PA-IIL' and Ligand = 'BDBM50506709'   

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
Fucose-binding lectin PA-IIL (Pseudomonas aeruginosa)	BDBM50506709 (CHEMBL3218456) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(N)=O |r| Show InChI InChI=1S/C172H289N35O43/c1-19-97(12)135(150(179)224)201-162(236)122(86-106-91-180-92-184-106)196-155(229)109(193-168(242)137(99(14)21-3)203-157(231)111(55-29-38-68-174)192-161(235)121(85-105-52-26-23-27-53-105)195-154(228)108(190-159(233)119(83-96(10)11)200-166(240)126-66-49-79-207(126)172(246)115(62-33-42-72-178)188-134(211)90-130-145(219)149(223)141(215)103(18)250-130)57-35-44-74-182-152(226)117(81-94(6)7)198-164(238)124-64-47-77-205(124)170(244)113(60-31-40-70-176)186-132(209)88-128-143(217)147(221)139(213)101(16)248-128)58-36-45-75-183-167(241)136(98(13)20-2)202-156(230)110(54-28-37-67-173)191-160(234)120(84-104-50-24-22-25-51-104)194-153(227)107(189-158(232)118(82-95(8)9)199-165(239)125-65-48-78-206(125)171(245)114(61-32-41-71-177)187-133(210)89-129-144(218)148(222)140(214)102(17)249-129)56-34-43-73-181-151(225)116(80-93(4)5)197-163(237)123-63-46-76-204(123)169(243)112(59-30-39-69-175)185-131(208)87-127-142(216)146(220)138(212)100(15)247-127/h22-27,50-53,91-103,107-130,135-149,212-223H,19-21,28-49,54-90,173-178H2,1-18H3,(H2,179,224)(H,180,184)(H,181,225)(H,182,226)(H,183,241)(H,185,208)(H,186,209)(H,187,210)(H,188,211)(H,189,232)(H,190,233)(H,191,234)(H,192,235)(H,193,242)(H,194,227)(H,195,228)(H,196,229)(H,197,237)(H,198,238)(H,199,239)(H,200,240)(H,201,236)(H,202,230)(H,203,231)/t97-,98-,99-,100-,101-,102-,103-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,135-,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+/m0/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated polymeric fucose binding to Pseudomonas aeruginosa LecB expressed in Escherichia coli BL21(DE3) preincubated for 1 hr foll...				Eur J Med Chem 161: 154-178 (2019) Article DOI: 10.1016/j.ejmech.2018.10.036 BindingDB Entry DOI: 10.7270/Q2Z322X1
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