Ligand |
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| Ligand Name: [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone | ||
| HET ID: EW4 | PubChem: 137349288 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: Cc1nc(N)c2c(c1)n(cn2)C1(C)CN(C1)C(=O)c1ccn(c1)CC1CCN(CC1)[C@@H]1CCCCC=C1 | ||
| Standard InChI: InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1 | ||
| Molecular Formula: C29H39N7O | Mol. Weight: 501.66626 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 4.6624 |
| HBD: 1 | HBA: 8 | TPSA: 85.21 |
| #Bonds: 43 | #Rotatable Bonds: 6 | Shape Complexity: 0.55172414 |
| Stereocomplexity: 0.13793103 | Ligand Type: Small Molecule | |
Binding Affinity |
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