Ligand

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Ligand Name:   6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE
HET ID:   PNU PubChem:   446309
DrugBank:   DB08414 ChEMBL:   CHEMBL280541
Canonical SMILES:   Nc1nc(nc(c1)Cl)S[C@H](c1ncc2c(c1)cco2)C
Standard InChI:   InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
Molecular Formula:   C13H11ClN4OS Mol. Weight:   306.77063 Heavy Atoms:   20
Charge:   0 Is Chiral:   True logP:   4.2879
HBD:   1 HBA:   6 TPSA:   103.13
#Bonds:   23 #Rotatable Bonds:   3 Shape Complexity:   0.15384616
Stereocomplexity:   0.07692308
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Gag-Pol polyprotein P03366 (POL_HV1B1) Human immunodeficiency virus type 1 group M subtype B 1IKX IC50 : 17.0 nM, IC50 : 39.0 nM, IC50 : 77.0 nM, IC50 : 20.0 nM, IC50 : 22.0 nM, IC50 : 44.0 nM, IC50 : 179.0 nM, IC50 : 360.0 nM, IC50 : 24.0 nM, IC50 : 55.0 nM BindingDB SHOW
Gag-Pol polyprotein P03366 (POL_HV1B1) Human immunodeficiency virus type 1 group M subtype B 1IKX IC50 : 7.0 nM PDBBind SHOW