PDB Entry (3zos)

Download

Visualizer: MichelaNGLo

PDB ID: 3zos Resolution: 1.92 Å Exp. Method: X-RAY DIFFRACTION
PMID: 24768818 DOI: 10.1016/j.jmb.2014.04.014
Protein
Protein Name: Epithelial discoidin domain-containing receptor 1
Protein Class: TRANSFERASE
Uniprot ID/ACC: Q08345 (DDR1_HUMAN) Organism: Homo sapiens
Gene Symbol: DDR1 Gene ID: 780
Pocket Descriptors
Volume: 585.664 Depth: 27.3785
Hydrophobicity: 0.708543 Drug Score: 0.223678
Pocket Similarity: Calculate
Ligand
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 Ligand Type:   Small Molecule
Binding Affinity
-