Structure of PDB 6gwr Chain A Binding Site BS01 |
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| Ligand ID | FEW |
| InChI | InChI=1S/C31H31F3N6O/c1-21(2)28-7-5-24(16-23(28)4-6-27-18-36-29-19-35-8-9-40(27)29)30(41)37-26-15-22(14-25(17-26)31(32,33)34)20-39-12-10-38(3)11-13-39/h5,7-9,14-19,21H,10-13,20H2,1-3H3,(H,37,41) |
| InChIKey | IUGBGEUCXVKGQK-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C | | CACTVS 3.385 | CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F |
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| Formula | C31 H31 F3 N6 O |
| Name | 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide |
| ChEMBL | CHEMBL4168305 |
| DrugBank | |
| ZINC |
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| PDB chain | 6gwr Chain A Residue 1001
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| PDB | 6gwr Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2. |
| Resolution | 2.07 Å |
Binding residue
(original residue number in PDB) | V624 K655 E672 I675 M676 L679 I685 M699 T701 Y703 M704 F762 H764 L773 A783 D784 |
Binding residue
(residue number reindexed from 1) | V25 K52 E69 I72 M73 L76 I82 M96 T98 Y100 M101 F150 H152 L161 A171 D172 |
| Annotation score | 1  |
| Binding affinity | MOAD: Kd=7.9nM
PDBbind-CN: -logKd/Ki=8.10,Kd=7.9nM
BindingDB: Kd=7.9nM,IC50=9.4nM |
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