BDBM50074646 CHEMBL415435::R-K-K-Y-K-(Ach)-R-R-K-NH2

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)[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

InChI Key: InChIKey=QWDBCJJRLNWTBJ-GRUPUFRHSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50074646   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM50074646 (CHEMBL415435 | R-K-K-Y-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)[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:61.68,20.27,40.46,5.5,79.81,wD:49.59,70.77,9.16,(31.03,-1.52,;31.03,-3.06,;29.7,-3.83,;29.7,-5.37,;28.37,-6.14,;28.37,-7.68,;27.04,-8.45,;25.7,-7.68,;25.7,-6.14,;24.37,-8.45,;24.37,-9.99,;25.7,-10.76,;25.7,-12.3,;27.04,-13.07,;27.04,-14.61,;28.37,-15.38,;25.7,-15.38,;23.03,-7.68,;21.7,-8.45,;21.7,-9.99,;20.37,-7.68,;20.37,-6.14,;21.7,-5.37,;21.7,-3.83,;23.03,-3.06,;23.03,-1.52,;21.7,-.75,;24.37,-.75,;19.04,-8.45,;17.71,-7.68,;17.71,-6.14,;16.22,-8.08,;15.4,-9.39,;13.86,-9.32,;13.16,-7.96,;13.98,-6.66,;15.52,-6.73,;11.83,-7.19,;10.48,-7.96,;10.48,-9.5,;9.15,-7.19,;9.15,-5.65,;10.48,-4.88,;10.48,-3.34,;11.83,-2.57,;11.83,-1.03,;7.82,-7.96,;6.49,-7.19,;6.49,-5.65,;5.16,-7.96,;5.16,-9.5,;6.49,-10.27,;6.49,-11.81,;7.82,-12.58,;9.15,-11.81,;10.48,-12.58,;9.15,-10.25,;7.82,-9.5,;3.83,-7.19,;2.48,-7.96,;2.48,-9.5,;1.15,-7.19,;1.15,-5.65,;2.48,-4.88,;2.48,-3.34,;3.83,-2.57,;3.83,-1.03,;-.19,-7.96,;-1.52,-7.19,;-1.52,-5.65,;-2.85,-7.96,;-2.85,-9.5,;-1.52,-10.27,;-1.52,-11.81,;-.19,-12.58,;-.19,-14.12,;-4.18,-7.19,;-5.52,-7.96,;-5.52,-9.5,;-6.85,-7.19,;-8.21,-7.96,;-6.85,-5.65,;-5.52,-4.88,;-5.52,-3.34,;-4.18,-2.57,;-4.18,-1.03,;-5.52,-.26,;-2.85,-.26,;29.7,-8.45,;31.03,-7.68,;29.7,-9.99,)| Show InChI InChI=1S/C58H107N23O10/c59-27-5-1-13-40(47(64)83)75-51(87)45(18-11-33-73-58(69)70)79-53(89)44(17-10-32-72-57(67)68)76-48(84)36-21-23-37(24-22-36)74-50(86)41(14-2-6-28-60)80-55(91)46(34-35-19-25-38(82)26-20-35)81-54(90)43(16-4-8-30-62)78-52(88)42(15-3-7-29-61)77-49(85)39(63)12-9-31-71-56(65)66/h19-20,25-26,36-37,39-46,82H,1-18,21-24,27-34,59-63H2,(H2,64,83)(H,74,86)(H,75,87)(H,76,84)(H,77,85)(H,78,88)(H,79,89)(H,80,91)(H,81,90)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,37?,39-,40-,41-,42-,43-,44-,45-,46-/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	270	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