Ligand

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Ligand Name:   4-(1~{H}-indol-3-yl)butan-2-one
HET ID:   9BF PubChem:   246918
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC(=O)CCc1c[nH]c2c1cccc2
Standard InChI:   InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
Molecular Formula:   C12H13NO Mol. Weight:   187.23772 Heavy Atoms:   14
Charge:   0 Is Chiral:   False logP:   2.6895
HBD:   1 HBA:   1 TPSA:   32.86
#Bonds:   16 #Rotatable Bonds:   3 Shape Complexity:   0.25
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
12-epi-hapalindole U synthase A0A1P8VSI6 (A0A1P8VSI6_9CYAN) Fischerella 5ZFJ
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SHOW
12-epi-fischeindole U synthase A0A1P8VSL7 (A0A1P8VSL7_9CYAN) Fischerella 6A9F
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SHOW