Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Myosin light chain kinase, smooth muscle' and Ligand = 'BDBM50074653'   

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
Myosin light chain kinase, smooth muscle (Gallus gallus (chicken))	BDBM50074653 (CHEMBL385812 | R-K-K-Y-(Ach)-Y-R-R-K-NH2) Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:64.72,20.27,5.5,82.85,wD:52.63,31.40,73.81,9.16,(30.96,-1.28,;30.96,-2.82,;29.63,-3.59,;29.63,-5.13,;28.29,-5.9,;28.29,-7.44,;26.96,-8.21,;25.62,-7.44,;25.62,-5.9,;24.29,-8.21,;24.29,-9.75,;25.62,-10.52,;25.62,-12.06,;26.96,-12.83,;26.96,-14.37,;28.29,-15.14,;25.62,-15.14,;22.96,-7.44,;21.63,-8.21,;21.63,-9.75,;20.28,-7.44,;20.28,-5.9,;21.63,-5.13,;21.63,-3.59,;22.96,-2.82,;22.96,-1.28,;21.63,-.51,;24.29,-.51,;18.93,-8.21,;17.62,-7.44,;17.62,-5.9,;16.29,-8.21,;16.29,-9.75,;17.06,-11.08,;16.26,-12.4,;17.03,-13.73,;18.56,-13.73,;19.32,-15.07,;19.33,-12.4,;18.57,-11.08,;14.96,-7.44,;13.63,-8.21,;13.63,-9.75,;12.3,-7.45,;11.53,-8.78,;10.01,-8.78,;9.22,-7.45,;9.99,-6.12,;11.53,-6.11,;7.89,-8.22,;6.56,-7.45,;6.56,-5.91,;5.23,-8.22,;5.23,-9.76,;6.56,-10.53,;7.89,-9.76,;9.22,-10.53,;9.22,-12.07,;10.55,-12.84,;7.89,-12.84,;6.56,-12.07,;3.9,-7.45,;2.57,-8.22,;2.57,-9.76,;1.24,-7.45,;1.24,-5.91,;2.57,-5.14,;2.57,-3.6,;3.9,-2.83,;3.9,-1.29,;-.11,-8.22,;-1.44,-7.45,;-1.44,-5.91,;-2.78,-8.22,;-2.78,-9.76,;-1.44,-10.53,;-1.44,-12.07,;-.11,-12.84,;-.11,-14.38,;-4.11,-7.45,;-5.44,-8.22,;-5.44,-9.76,;-6.77,-7.45,;-8.11,-8.22,;-6.77,-5.91,;-5.44,-5.14,;-5.44,-3.6,;-4.11,-2.83,;-4.11,-1.29,;-5.44,-.52,;-2.78,-.52,;29.63,-8.21,;30.96,-7.44,;29.63,-9.75,)| Show InChI InChI=1S/C61H104N22O11/c62-28-4-1-11-43(50(66)86)77-53(89)46(14-8-32-74-60(69)70)80-55(91)47(15-9-33-75-61(71)72)81-58(94)49(35-37-18-26-41(85)27-19-37)82-51(87)38-20-22-39(23-21-38)76-57(93)48(34-36-16-24-40(84)25-17-36)83-56(92)45(13-3-6-30-64)79-54(90)44(12-2-5-29-63)78-52(88)42(65)10-7-31-73-59(67)68/h16-19,24-27,38-39,42-49,84-85H,1-15,20-23,28-35,62-65H2,(H2,66,86)(H,76,93)(H,77,89)(H,78,88)(H,79,90)(H,80,91)(H,81,94)(H,82,87)(H,83,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t38?,39?,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)				J Med Chem 42: 910-9 (1999) Article DOI: 10.1021/jm980573a BindingDB Entry DOI: 10.7270/Q2JS9R4T
					More data for this Ligand-Target Pair