Ligand |
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| Ligand Name: (N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP | ||
| HET ID: KYW | PubChem: 146676950 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(Cl)nc2N(Cc1ccccc1)C)CO[P@@](=O)(CP(=O)(O)O)O | ||
| Standard InChI: InChI=1S/C19H24ClN5O9P2/c1-24(7-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(9-21-13)18-15(27)14(26)12(34-18)8-33-36(31,32)10-35(28,29)30/h2-6,9,12,14-15,18,26-27H,7-8,10H2,1H3,(H,31,32)(H2,28,29,30)/t12-,14-,15-,18-/m1/s1 | ||
| Molecular Formula: C19H24ClN5O9P2 | Mol. Weight: 563.8225 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 1.0725 |
| HBD: 5 | HBA: 14 | TPSA: 220.21 |
| #Bonds: 43 | #Rotatable Bonds: 9 | Shape Complexity: 0.42105263 |
| Stereocomplexity: 0.2631579 | Ligand Type: Small Molecule | |
Binding Affinity |
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