Ligand

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Ligand Name:   3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
HET ID:   AUY PubChem:   114286469
DrugBank:   - ChEMBL:   CHEMBL3775834
Canonical SMILES:   Cc1csc(c1)CNc1cnccc1C(=O)O
Standard InChI:   InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)
Molecular Formula:   C12H12N2O2S Mol. Weight:   248.30087 Heavy Atoms:   17
Charge:   0 Is Chiral:   False logP:   2.8348
HBD:   2 HBA:   5 TPSA:   90.46
#Bonds:   18 #Rotatable Bonds:   4 Shape Complexity:   0.16666667
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Lysine-specific demethylase 4D Q6B0I6 (KDM4D_HUMAN) Homo sapiens 5FP8
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