Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Sortase family protein' and Ligand = 'BDBM50195939'   

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
Sortase family protein (Staphylococcus aureus)	BDBM50195939 (CHEMBL3948181) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@]1([H])CSCc3cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@@]4([H])C(=O)N4CCC[C@@]4([H])C(=O)N1)cc(CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)NCC(N)=O)c3 |r| Show InChI InChI=1S/C64H100N18O14S3/c1-7-34(4)51-60(93)75-42(22-33(2)3)62(95)82-21-11-15-48(82)63(96)81-20-10-14-47(81)59(92)78-45-32-99-29-39-24-37(23-38(25-39)28-98-31-44(76-52(85)35(5)65)56(89)72-36(6)53(86)79-51)27-97-30-43(54(87)71-26-50(67)84)77-55(88)40(12-8-18-70-64(68)69)73-58(91)46-13-9-19-80(46)61(94)41(74-57(45)90)16-17-49(66)83/h23-25,33-36,40-48,51H,7-22,26-32,65H2,1-6H3,(H2,66,83)(H2,67,84)(H,71,87)(H,72,89)(H,73,91)(H,74,90)(H,75,93)(H,76,85)(H,77,88)(H,78,92)(H,79,86)(H4,68,69,70)/t34-,35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-/m0/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.15E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ecole Polytechnique F�d�rale de Lausanne Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...				ACS Med Chem Lett 7: 606-11 (2016) Article DOI: 10.1021/acsmedchemlett.6b00045 BindingDB Entry DOI: 10.7270/Q24M96G7
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