Ligand

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Ligand Name:   3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
HET ID:   0LI PubChem:   24826799
DrugBank:   DB08901 ChEMBL:   CHEMBL1171837
Canonical SMILES:   CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C
Standard InChI:   InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
Molecular Formula:   C29H27F3N6O Mol. Weight:   532.5595 Heavy Atoms:   39
Charge:   0 Is Chiral:   False logP:   4.4048
HBD:   1 HBA:   7 TPSA:   65.77
#Bonds:   43 #Rotatable Bonds:   6 Shape Complexity:   0.2962963
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Interleukin-1 receptor-associated kinase 4 Q9NWZ3 (IRAK4_HUMAN) Homo sapiens 6EG9 IC50 : 66.9 nM Binding MOAD SHOW
Epithelial discoidin domain-containing receptor 1 Q08345 (DDR1_HUMAN) Homo sapiens 3ZOS
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