Ligand |
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| Ligand Name: 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione | ||
| HET ID: R44 | PubChem: 146672986 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: Clc1cc2C[C@@H](Oc2c(c1)c1ccnc2c1sc(c2)CN1C(=O)CCC1=O)C(=O)N1CCNCC1 | ||
| Standard InChI: InChI=1S/C25H23ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h3-4,9,11-12,20,27H,1-2,5-8,10,13H2/t20-/m1/s1 | ||
| Molecular Formula: C25H23ClN4O4S | Mol. Weight: 510.99252 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: 3.2056 |
| HBD: 1 | HBA: 9 | TPSA: 120.08 |
| #Bonds: 41 | #Rotatable Bonds: 5 | Shape Complexity: 0.36 |
| Stereocomplexity: 0.04 | Ligand Type: Small Molecule | |
Binding Affinity |
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