Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Myosin light chain kinase, smooth muscle' and Ligand = 'BDBM50074648'   

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))	BDBM50074648 (CHEMBL268790 | R-K-K-Y-(Ach)-(Ach)-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)C1CCC(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:61.69,20.27,5.5,79.82,wD:70.78,49.60,9.16,(33.23,-1.96,;33.23,-3.49,;31.89,-4.25,;31.89,-5.77,;30.55,-6.54,;30.55,-8.06,;29.19,-8.82,;27.85,-8.06,;27.85,-6.54,;26.49,-8.82,;26.49,-10.35,;27.85,-11.1,;27.85,-12.63,;29.19,-13.4,;29.19,-14.93,;30.55,-15.68,;27.85,-15.68,;25.15,-8.06,;23.79,-8.82,;23.79,-10.35,;22.46,-8.06,;22.46,-6.54,;23.79,-5.77,;23.79,-4.25,;25.15,-3.49,;25.15,-1.96,;23.79,-1.19,;26.49,-1.19,;21.1,-8.82,;19.74,-8.06,;19.74,-6.54,;18.24,-8.46,;17.42,-9.74,;15.87,-9.67,;15.14,-8.31,;15.99,-7.03,;17.54,-7.1,;13.81,-7.56,;12.46,-8.31,;12.46,-9.84,;11.12,-7.56,;10.28,-8.85,;8.73,-8.77,;8,-7.43,;8.84,-6.13,;10.4,-6.21,;6.67,-8.19,;5.31,-7.43,;5.31,-5.91,;3.97,-8.19,;3.97,-9.72,;5.31,-10.49,;6.67,-9.72,;8,-10.47,;8,-12.01,;9.36,-12.77,;6.66,-12.77,;5.31,-12.01,;2.62,-7.43,;1.26,-8.19,;1.26,-9.72,;-.09,-7.43,;-.09,-5.91,;1.26,-5.14,;1.26,-3.62,;2.62,-2.86,;2.62,-1.34,;-1.43,-8.19,;-2.78,-7.43,;-2.78,-5.91,;-4.13,-8.19,;-4.13,-9.72,;-2.78,-10.49,;-2.78,-12.01,;-1.43,-12.77,;-1.43,-14.3,;-5.47,-7.43,;-6.85,-8.19,;-6.85,-9.72,;-8.18,-7.43,;-9.53,-8.19,;-8.18,-5.91,;-6.85,-5.14,;-6.85,-3.62,;-5.47,-2.86,;-5.47,-1.34,;-6.85,-.57,;-4.13,-.57,;31.89,-8.82,;33.23,-8.06,;31.89,-10.35,)| Show InChI InChI=1S/C59H106N22O10/c60-28-4-1-11-42(48(64)83)76-52(87)46(15-9-33-73-59(69)70)80-54(89)45(14-8-32-72-58(67)68)77-50(85)37-20-22-38(23-21-37)74-49(84)36-18-24-39(25-19-36)75-56(91)47(34-35-16-26-40(82)27-17-35)81-55(90)44(13-3-6-30-62)79-53(88)43(12-2-5-29-61)78-51(86)41(63)10-7-31-71-57(65)66/h16-17,26-27,36-39,41-47,82H,1-15,18-25,28-34,60-63H2,(H2,64,83)(H,74,84)(H,75,91)(H,76,87)(H,77,85)(H,78,86)(H,79,88)(H,80,89)(H,81,90)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,37?,38?,39?,41-,42-,43-,44-,45-,46-,47-/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	110	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