Ligand |
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| Ligand Name: 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide | ||
| Ligand Type: non-polymer | ||
| Ligand ID: COVPDB72 | PubChem: 72200985 | |
Synonym(s):
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| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CC(C)(C)c1cccc(c1)NC(=O)c2cccc(c2)-c(c(c34)c(N)ncn4)nn3[C@@H]5CCCN(C5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C30H33N7O2/c1-5-24(38)36-14-8-13-23(17-36)37-28-25(27(31)32-18-33-28)26(35-37)19-9-6-10-20(15-19)29(39)34-22-12-7-11-21(16-22)30(2,3)4/h5-7,9-12,15-16,18,23H,1,8,13-14,17H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1 | ||
| Molecular Formula: C30H33N7O2 | Mol. Weight: 523.2696 | logP: 4.9748 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 119.03 | |