Ligand

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Ligand Name:   4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
HET ID:   QAG PubChem:   145865307
DrugBank:   - ChEMBL:   -
Canonical SMILES:   N#C/C=C/c1cc(C)c(c(c1)C)Oc1nc(Nc2ccc(c(c2)F)C#N)nc2c1scc2
Standard InChI:   InChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+
Molecular Formula:   C24H16FN5OS Mol. Weight:   441.48013 Heavy Atoms:   32
Charge:   0 Is Chiral:   False logP:   6.46456
HBD:   1 HBA:   6 TPSA:   122.86
#Bonds:   35 #Rotatable Bonds:   5 Shape Complexity:   0.09090909
Stereocomplexity:   0.0
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 6UL5
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