Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Myosin light chain kinase, smooth muscle' and Ligand = 'BDBM50074647'   

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))	BDBM50074647 (CHEMBL430273 | R-K-K-(Ach)-K-(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)[C@H](CCCCN)NC(=O)C1CCC(CC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:58.65,40.46,20.27,5.5,76.78,wD:67.74,9.16,(32.77,1.28,;32.77,-.26,;31.44,-1.03,;31.44,-2.57,;30.11,-3.34,;30.11,-4.88,;28.78,-5.65,;27.44,-4.88,;27.44,-3.34,;26.11,-5.65,;26.11,-7.19,;27.44,-7.96,;27.44,-9.5,;28.78,-10.27,;28.78,-11.81,;30.11,-12.58,;27.44,-12.58,;24.76,-4.88,;23.43,-5.65,;23.43,-7.19,;22.1,-4.88,;22.1,-3.34,;23.43,-2.57,;23.43,-1.03,;24.76,-.26,;24.76,1.28,;23.43,2.05,;26.11,2.05,;20.77,-5.65,;19.44,-4.88,;19.44,-3.34,;18.11,-5.65,;17.34,-4.32,;15.8,-4.32,;15.03,-5.67,;15.8,-6.98,;17.34,-6.98,;13.7,-4.91,;12.37,-5.68,;12.37,-7.22,;11.04,-4.91,;11.04,-3.37,;12.37,-2.6,;12.37,-1.06,;13.7,-.29,;13.7,1.25,;9.71,-5.68,;8.38,-4.91,;8.38,-3.37,;6.89,-5.3,;6.14,-6.63,;4.6,-6.66,;3.81,-5.33,;4.56,-3.99,;6.11,-3.97,;2.48,-4.56,;1.15,-5.33,;1.15,-6.87,;-.18,-4.56,;-.18,-3.02,;1.15,-2.25,;1.15,-.71,;2.48,.06,;2.48,1.6,;-1.52,-5.33,;-2.85,-4.56,;-2.85,-3.02,;-4.19,-5.33,;-4.19,-6.87,;-2.85,-7.64,;-2.85,-9.18,;-1.52,-9.95,;-1.52,-11.49,;-5.52,-4.56,;-6.85,-5.33,;-6.85,-6.87,;-8.18,-4.56,;-9.51,-5.33,;-8.18,-3.02,;-6.85,-2.25,;-6.85,-.71,;-5.52,.06,;-5.52,1.6,;-6.85,2.37,;-4.19,2.37,;31.44,-5.65,;32.77,-4.88,;31.44,-7.19,)| Show InChI InChI=1S/C56H109N23O9/c57-27-5-1-13-39(45(62)80)74-51(86)44(18-11-33-71-56(67)68)79-53(88)43(17-10-32-70-55(65)66)76-47(82)35-21-23-36(24-22-35)72-49(84)40(14-2-6-28-58)75-46(81)34-19-25-37(26-20-34)73-50(85)41(15-3-7-29-59)78-52(87)42(16-4-8-30-60)77-48(83)38(61)12-9-31-69-54(63)64/h34-44H,1-33,57-61H2,(H2,62,80)(H,72,84)(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,87)(H,79,88)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t34?,35?,36?,37?,38-,39-,40-,41-,42-,43-,44-/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	2.00E+4	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