Ligand

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Ligand Name:   3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid
HET ID:   S1J PubChem:   808765
DrugBank:   - ChEMBL:   CHEMBL242279
Canonical SMILES:   Nc1cc(ccc1NCc1cccnc1)C(=O)O
Standard InChI:   InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
Molecular Formula:   C13H13N3O2 Mol. Weight:   243.26122 Heavy Atoms:   18
Charge:   0 Is Chiral:   False logP:   2.6283
HBD:   3 HBA:   5 TPSA:   88.24
#Bonds:   19 #Rotatable Bonds:   4 Shape Complexity:   0.07692308
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Uridine diphosphate glucose pyrophosphatase NUDT22 Q9BRQ3 (NUD22_HUMAN) Homo sapiens 5R5D
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