PDB Entry (3zos) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3zos | Resolution: 1.92 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24768818 | DOI: 10.1016/j.jmb.2014.04.014 | |
Protein |
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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 |
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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 | Ligand Type: Small Molecule |
Binding Affinity |
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