Ligand |
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| Ligand Name: [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate | ||
| HET ID: 99N | PubChem: 129009693 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(NCc1ccc(cc1)OCCN1CCOCC1)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)C | ||
| Standard InChI: InChI=1S/C37H56N2O7S/c1-26(4-13-35(40)38-25-27-5-8-29(9-6-27)45-23-20-39-18-21-44-22-19-39)32-11-12-33-31-10-7-28-24-30(46-47(41,42)43)14-16-36(28,2)34(31)15-17-37(32,33)3/h5-9,26,30-34H,4,10-25H2,1-3H3,(H,38,40)(H,41,42,43)/t26-,30+,31+,32-,33+,34+,36+,37-/m1/s1 | ||
| Molecular Formula: C37H56N2O7S | Mol. Weight: 672.91473 | Heavy Atoms: 47 |
| Charge: 0 | Is Chiral: True | logP: 7.6067 |
| HBD: 2 | HBA: 9 | TPSA: 122.78 |
| #Bonds: 58 | #Rotatable Bonds: 13 | Shape Complexity: 0.7567568 |
| Stereocomplexity: 0.21621622 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 9.699999809265137 nM |