PDB Entry (5kxi)

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Visualizer: MichelaNGLo
PDB ID: 5kxi Resolution: 3.94 Å Exp. Method: X-RAY DIFFRACTION
PMID: 27698419 DOI: 10.1038/nature19785
Protein
Protein Name: Neuronal acetylcholine receptor subunit alpha4beta-2
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: P17787 (ACHB2_HUMAN) Organism: Homo sapiens
Gene Symbol: CHRNB2 Gene ID: 1141
Pocket Descriptors
Volume: 124.864 Depth: 24.1502
Hydrophobicity: 0.714286 Drug Score: 0.0184303
Pocket Similarity: Calculate
Ligand
Ligand Name:   (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE
HET ID:   NCT PubChem:   89594
DrugBank:   DB00184 ChEMBL:   CHEMBL3
Canonical SMILES:   CN1CCC[C@H]1c1cccnc1
Standard InChI:   InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
Molecular Formula:   C10H14N2 Mol. Weight:   162.23157 Heavy Atoms:   12
Charge:   0 Is Chiral:   True logP:   1.7862
HBD:   0 HBA:   2 TPSA:   16.13
#Bonds:   14 #Rotatable Bonds:   1 Shape Complexity:   0.5
Stereocomplexity:   0.1 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
BindingDB Ki : 10 nM, Ki : 1.100000023841858 nM, Ki : 8 nM, Ki : 1.2999999523162842 nM, Ki : 14 nM, Ki : 15 nM, Ki : 12 nM, Ki : 1.7999999523162842 nM, Ki : 13 nM, Ki : 1 nM, Ki : 1.5 nM, Ki : 10 nM, Ki : 43 nM, Ki : 35 nM, Ki : 1.0099999904632568 nM, Ki : 1.2599999904632568 nM, Ki : 47 nM, Ki : 11.100000381469727 nM, Ki : 4.900000095367432 nM, Ki : 4 nM, Ki : 7 nM, Ki : 6 nM, Ki : 1.600000023841858 nM, Ki : 4.599999904632568 nM, Ki : 12.59000015258789 nM, Ki : 46 nM, Ki : 40 nM, Ki : 5.5 nM, Ki : 23 nM, Ki : 26.25 nM, Ki : 10 nM, Ki : 6.800000190734863 nM, Ki : 22 nM, Ki : 12 nM, Ki : 1 nM, Ki : 2.299999952316284 nM, Ki : 1.5 nM, Ki : 150 nM, Ki : 2 nM, Ki : 29 nM, Ki : 9.100000381469727 nM, Ki : 0.9399999976158142 nM, Ki : 3 nM, Ki : 4 nM, Ki : 72 nM, Ki : 74 nM, Ki : 129 nM, Ki : 47 nM, Ki : 8.300000190734863 nM, Ki : 2.799999952316284 nM, Ki : 1 nM, Ki : 0.8399999737739563 nM, Ki : 2.299999952316284 nM, Ki : 1.2000000476837158 nM, Ki : 2 nM, Ki : 9.800000190734863 nM, Ki : 0.6000000238418579 nM, Ki : 0.8399999737739563 nM, Ki : 1.5 nM, Ki : 2 nM, Ki : 1.899999976158142 nM, Ki : 0.03999999910593033 nM, Ki : 0.9399999976158142 nM, Ki : 1.399999976158142 nM, Ki : 4 nM, Ki : 1.0499999523162842 nM, Ki : 1.100000023841858 nM, Ki : 9.460000038146973 nM, Ki : 4.900000095367432 nM, Ki : 2.0999999046325684 nM, EC50 : 1 nM, EC50 : 10000 nM, EC50 : 3000 nM, EC50 : 5000 nM, EC50 : 4000 nM, EC50 : 6600 nM, EC50 : 590 nM, EC50 : 9400 nM, EC50 : 1000 nM, EC50 : 4000 nM, EC50 : 290 nM, EC50 : 295 nM, EC50 : 300 nM, EC50 : 4700 nM, EC50 : 7100 nM, EC50 : 2400 nM, EC50 : 720 nM, EC50 : 724 nM, EC50 : 2100 nM, EC50 : 6600 nM, EC50 : 7.300000190734863 nM, EC50 : 295.1199951171875 nM, IC50 : 426.5799865722656 nM, IC50 : 1.2000000476837158 nM, IC50 : 3.799999952316284 nM, IC50 : 1.649999976158142 nM, IC50 : 3.799999952316284 nM, IC50 : 370 nM, IC50 : 427 nM, IC50 : 430 nM, Ki : 7.699999809265137 nM