Ligand |
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| Ligand Name: 2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone | ||
| HET ID: H7T | PubChem: 137349494 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1)Cn1nnc(c1)CCOc1ccc2c(c1)CN(C2)CCCOc1cc2N=C(C(c2cc1OCC1CC1)(C)C)N | ||
| Standard InChI: InChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-29-31-6-7-31)39(24-37(36)44-41(42)43)53-20-5-16-48-25-32-8-9-35(22-33(32)26-48)52-21-13-34-27-50(46-45-34)28-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44) | ||
| Molecular Formula: C42H58N8O4 | Mol. Weight: 738.9611 | Heavy Atoms: 54 |
| Charge: 0 | Is Chiral: True | logP: 5.4271 |
| HBD: 1 | HBA: 12 | TPSA: 123.57 |
| #Bonds: 61 | #Rotatable Bonds: 18 | Shape Complexity: 0.61904764 |
| Stereocomplexity: 0.023809524 | Ligand Type: Small Molecule | |
Binding Affinity |
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