Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Amine oxidase [flavin-containing] B' and Ligand = 'BDBM50458055'   

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
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50458055 (CHEMBL4214605) Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(=O)N[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r| Show InChI InChI=1S/C95H172N36O25S/c1-48(2)45-66(88(152)114-50(4)74(101)138)128-84(148)63(31-33-68(100)134)125-80(144)57(24-12-16-37-97)123-83(147)62(29-21-42-111-95(106)107)127-89(153)67-30-22-43-131(67)92(156)53(7)117-78(142)56(23-11-15-36-96)118-71(137)47-112-70(136)46-113-90(154)72(54(8)132)129-87(151)64-32-34-69(135)108-39-18-14-26-59(124-85(149)65(35-44-157-10)121-76(140)51(5)115-79(143)60(119-75(139)49(3)99)27-19-40-109-93(102)103)86(150)130-73(55(9)133)91(155)116-52(6)77(141)120-61(28-20-41-110-94(104)105)82(146)122-58(81(145)126-64)25-13-17-38-98/h48-67,72-73,132-133H,11-47,96-99H2,1-10H3,(H2,100,134)(H2,101,138)(H,108,135)(H,112,136)(H,113,154)(H,114,152)(H,115,143)(H,116,155)(H,117,142)(H,118,137)(H,119,139)(H,120,141)(H,121,140)(H,122,146)(H,123,147)(H,124,149)(H,125,144)(H,126,145)(H,127,153)(H,128,148)(H,129,151)(H,130,150)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t49-,50-,51-,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description Inhibition of MAO-B (unknown origin) by luminescence assay				Eur J Med Chem 148: 210-220 (2018) Article DOI: 10.1016/j.ejmech.2018.01.098 BindingDB Entry DOI: 10.7270/Q2N0195V
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