Ligand

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Ligand Name:   3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
HET ID:   CQ5 PubChem:   132990905
DrugBank:   - ChEMBL:   CHEMBL4294359
Canonical SMILES:   C[C@@H](c1ccccc1)CC(=O)N1CCC(CC1)(O)Cn1cnc(cc1=O)NCCN1CCCC1
Standard InChI:   InChI=1S/C26H37N5O3/c1-21(22-7-3-2-4-8-22)17-24(32)30-14-9-26(34,10-15-30)19-31-20-28-23(18-25(31)33)27-11-16-29-12-5-6-13-29/h2-4,7-8,18,20-21,27,34H,5-6,9-17,19H2,1H3/t21-/m1/s1
Molecular Formula:   C26H37N5O3 Mol. Weight:   467.60367 Heavy Atoms:   34
Charge:   0 Is Chiral:   True logP:   2.2471
HBD:   2 HBA:   8 TPSA:   90.7
#Bonds:   38 #Rotatable Bonds:   10 Shape Complexity:   0.5769231
Stereocomplexity:   0.07692308
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Ubiquitin carboxyl-terminal hydrolase 7 Q93009 (UBP7_HUMAN) Homo sapiens 6F5H IC50 : 87.0 nM Binding MOAD SHOW