Covpdb









Ligand
Ligand Name:   Odanacatib
Ligand Type:   non-polymer
Ligand ID:   COVPDB350 PubChem:   10152654
Synonym(s):  
  •   603139-19-1
  • mk-0822
  • odanacatib (mk-0822)
  • mk0822
  • mk 0822
  • unii-n673f6w2vh
  • odanacatib (mk0822)
  • odanacatib (mk 0822)
  • chembl481611
  • n673f6w2vh
  • (s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((s)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)pentanamide
  • (2s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1s)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
  • (2s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1s)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl]amino]pentanamide", "(s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((s)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)pentanamide
  • odanacatib [usan:inn]
  • (2s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((1s)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)pentanamide
  • mk-0822a
  • zlchem 324
  • odanacatib (jan/usan)
  • mls006010197
  • gtpl6478
  • l-1037536
  • schembl1496266
  • c25h27f4n3o3s
  • dtxsid40209075
  • ex-a552
  • zlc0158
  • bcpp000141
  • cas:603139-19-1;odanacatib
  • abp000250
  • bdbm50255753
  • mfcd11042419
  • nsc766811
  • s1115
  • zinc42893657
  • akos015900719
  • bcp9001020
  • ccg-269888
  • cs-0277
  • db06670
  • nsc-766811
  • pb28198
  • ncgc00346637-01
  • ac-27468
  • as-19562
  • hy-10042
  • smr004676504
  • ab0007971
  • odanacatib,mk-0822,mk0822/mk-0822
  • sw219669-1
  • y0388
  • d08955
  • mk-0822;mk 0822;mk0822
  • q-4474
  • 139m191
  • j-690332
  • q2014070
  • n-(1-cyanocyclopropyl)-4-fluoro-n2-{(1s)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)biphenyl-4-yl]ethyl}-l-leucinamide", "n1-(1-cyanocyclopropyl)-4-fluoro-n2-{(1s)-2,2,2-trifluoro-1-[4'-(methyl sulfonyl)-1,1'-biphenyl-4-yl]ethyl}-l-leucinamide", "n1-(1-cyanocyclopropyl)-4-fluoro-n2-{(1s)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)-1,1'-biphenyl-4-yl]ethyl}-l-leucinamide", "pentanamide, n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((1s)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2s)-"]
show 56 synonym(s)
DrugBank:   DB06670 ChEMBL:   CHEMBL481611
Canonical SMILES:   C1CC1(C#N)NC(=O)[C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c2ccc(cc2)-c3ccc(cc3)S(=O)(=O)C
Standard InChI:   InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
Molecular Formula:   C25H27F4N3O3S Mol. Weight:   525.1709 logP:   4.62928
HBD:   2 HBA:   5
#Rotatable Bonds:   9 TPSA:   99.06

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cathepsin K P43235 (CATK_HUMAN) Homo sapiens (Human) 5TDI 7AS Ki : 0.18 nM PDBBind SHOW