Ligand

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Ligand Name:   methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate
HET ID:   EB6 PubChem:   145915876
DrugBank:   - ChEMBL:   -
Canonical SMILES:   COC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OC(=O)C#Cc1ccc(cc1O)OC
Standard InChI:   InChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1
Molecular Formula:   C33H27NO7 Mol. Weight:   549.57 Heavy Atoms:   41
Charge:   0 Is Chiral:   True logP:   4.8581
HBD:   2 HBA:   8 TPSA:   111.16
#Bonds:   45 #Rotatable Bonds:   11 Shape Complexity:   0.12903225
Stereocomplexity:   0.030303031
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Peroxisome proliferator-activated receptor gamma P37231 (PPARG_HUMAN) Homo sapiens 6JF0
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