Covpdb









Ligand
Ligand Name:   Saxagliptin
Ligand Type:   non-polymer
Ligand ID:   COVPDB568 PubChem:   11243969
Synonym(s):  
  •   onglyza
  • 361442-04-8
  • bms-477118
  • bms 477118
  • opc-262
  • unii-8i7io46ivq
  • 8i7io46ivq
  • chembl385517
  • chebi:71272
  • bms-477118-11
  • (1s,3s,5s)-2-[(2s)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
  • bms477118
  • (1s,3s,5s)-2-((2s)-amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)-2-azabicyclo(3.1.0)hexane-3-carbonitrile
  • (1s,3s,5s)-2-[(2s)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
  • (1s,3s,5s)-2-((2s)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
  • saxagliptin [inn]
  • saxagliptine
  • saxagliptin (bms-477118,onglyza)
  • hsdb 8199
  • opc 262
  • ncgc00242597-01
  • saxagliptin anhydrous
  • 1073057-20-1
  • saxagliptin (usan/inn)
  • dsstox_cid_28506
  • dsstox_rid_82778
  • dsstox_gsid_48580
  • schembl17168
  • 2-azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2s)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1s,3s,5s)-
  • cc-226
  • mls006011223
  • gtpl6316
  • saxagliptin - bms-477118
  • dtxsid7048580
  • schembl20243458
  • bdbm11542
  • hms3264p11
  • pharmakon1600-01502500
  • tox21_112908
  • bdbm50225074
  • nsc760407
  • s1540
  • akos015896547
  • ac-6008
  • ccg-213084
  • ccg-267647
  • cs-0650
  • db06335
  • ex-7795
  • nsc-760407
  • ncgc00242597-02
  • hy-10285
  • smr004702984
  • am20090693
  • cas-361442-04-8
  • d08996
  • q-4418
  • ab01562984_01
  • ab01562984_02
  • q3121121
  • brd-a81513827-001-03-6
  • z2235802036
  • (s)-3-hydroxyadamantylglycine-l-cis-4,5-methanoprolinenitrile tfa salt
  • (1s,6s)-2-(2-adamantan-1-yl-2-amino-acetyl)-2-aza-bicyclo[3.1.0]hexane-3-carbonitrile
  • (1s,3s,5s)-2-[(2s)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid
  • (1s,3s,5s)-2-[(2s)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-1-oxoethyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
  • (1s,3s,5s)-2-[(s)-2-amino-2-(3-hydroxy-adamantan-1-yl)-acetyl]-2-aza-bicyclo[3.1.0]hexane-3-carbonitrile
  • 2-azabicyclo(3.1.0)hexane-3-carbonitrile, 2-((2s)-amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl) , (1s,3s,5s)-
show 67 synonym(s)
DrugBank:   DB06335 ChEMBL:   CHEMBL385517
Canonical SMILES:   N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Standard InChI:   InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
Molecular Formula:   C18H25N3O2 Mol. Weight:   315.19467 logP:   1.15798
HBD:   2 HBA:   4
#Rotatable Bonds:   2 TPSA:   90.35

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Dipeptidyl peptidase 4 P27487 (DPP4_HUMAN) Homo sapiens (Human) 3BJM BJM Kd : 5 nM PDBBind SHOW
Dipeptidyl peptidase 4 P27487 (DPP4_HUMAN) Homo sapiens (Human) 3BJM BJM Ki : 0.6 nM BindingDB SHOW