Ligand |
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| Ligand Name: 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE | ||
| HET ID: D91 | PubChem: 49866889 | |
| DrugBank: DB04673 | ChEMBL: CHEMBL1232087 | |
| Canonical SMILES: CC(C)CC1CN(CCN1C(=O)C2=NC=C(C=N2)C3=CC=NC=C3)S(=O)(=O)C4=CC5=C(N4)C=CC(=C5)Cl | ||
| Standard InChI: InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3 | ||
| Molecular Formula: C26H27ClN6O3S | Mol. Weight: 539.04895 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 5.1913 |
| HBD: 1 | HBA: 8 | TPSA: 120.53 |
| #Bonds: 41 | #Rotatable Bonds: 7 | Shape Complexity: 0.30769232 |
| Stereocomplexity: 0.03846154 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 18 nM |
| Binding MOAD | IC50 : 18 nM |