Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Serine protease 1' and Ligand = 'BDBM50452156'   

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
Serine protease 1 (Bos taurus (bovine))	BDBM50452156 (CHEMBL4211294) Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O |r| Show InChI InChI=1S/C117H179N35O39S6/c1-49(2)32-65-114(189)150-29-18-24-75(150)105(180)144-86(51(5)6)108(183)137-68-43-192-193-44-69-101(176)147-91(56(12)157)113(188)140-71-46-195-196-47-72(141-112(187)90(55(11)156)146-96(171)62(26-27-84(166)167)129-80(162)39-126-94(68)169)102(177)143-85(50(3)4)107(182)128-37-79(161)124-38-83(165)142-88(53(9)154)110(185)139-70(99(174)134-64(35-78(119)160)97(172)149-92(57(13)158)116(191)152-31-17-23-74(152)104(179)127-41-82(164)131-69)45-194-197-48-73(103(178)148-89(54(10)155)111(186)132-61(22-16-28-122-117(120)121)95(170)133-63(34-77(118)159)93(168)125-40-81(163)130-65)138-109(184)87(52(7)8)145-106(181)76-25-19-30-151(76)115(190)66(135-98(173)67(42-153)136-100(71)175)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,49-57,61-76,85-92,123,153-158H,16-19,22-35,37-48H2,1-13H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,168)(H,126,169)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131,164)(H,132,186)(H,133,170)(H,134,174)(H,135,173)(H,136,175)(H,137,183)(H,138,184)(H,139,185)(H,140,188)(H,141,187)(H,142,165)(H,143,177)(H,144,180)(H,145,181)(H,146,171)(H,147,176)(H,148,178)(H,149,172)(H,166,167)(H4,120,121,122)/t53-,54-,55-,56-,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+,92+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Southern California Curated by ChEMBL					Assay Description Inhibition of bovine beta-trypsin incubated for 5 mins using BAPNA as substrate by colorimetric assay				Bioorg Med Chem Lett 27: 5089-5099 (2017) Article DOI: 10.1016/j.bmcl.2017.10.051 BindingDB Entry DOI: 10.7270/Q2NK3HMS
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