UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26148007
26148007

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Popular Name: (2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methyl-N-[(4R)-3-oxotetrahydropyran-4-yl]pentanamide (2S)-2-[[2-(3,4-dimethoxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 770 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 10 0.39 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 10 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 4.71 -19.28 2 8 0 103 406.479 9 ↓

Analogs

26148000
26148000

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Popular Name: (2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methyl-N-[(4S)-3-oxotetrahydropyran-4-yl]pentanamide (2S)-2-[[2-(3,4-dimethoxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 770 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 10 0.39 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 10 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 4.24 -17.56 2 8 0 103 406.479 9 ↓

Analogs

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Popular Name: UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose UDP-2-acetamido-2,6-dideoxy-alph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.97 -7.54 -138.95 5 19 -2 288 587.324 9 ↓
Mid Mid (pH 6-8) -4.97 -7.01 -218.48 4 19 -3 291 586.316 9 ↓

Analogs

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Popular Name: C17326; CDP-4-dehydro-3,6-dideoxy-D-glucose epimer C17326; CDP-4-dehydro-3,6-dideox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.30 -5.06 -167.1 5 17 -2 265 529.288 8 ↓

Analogs

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Popular Name: C17328; UDP-4-keto-rhamnose C17328; UDP-4-keto-rhamnose

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.89 -7.1 -137.86 5 18 -2 279 546.271 8 ↓
Hi High (pH 8-9.5) -4.89 -6.32 -207.93 4 18 -3 282 545.263 8 ↓

Analogs

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Popular Name: CPD-13382; dTDP-4-oxo-2,3,6-trideoxy-D-glucose CPD-13382; dTDP-4-oxo-2,3,6-trid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.94 0.59 -147.97 2 15 -2 219 512.301 8 ↓

Analogs

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Popular Name: C18035; dTDP-(2,6-dideoxy-3-C-methyl-alpha-D-threo-hexopyranos-4-ulos-1-yl) ester; dTDP-3-methyl-4-oxo-2,6-dideoxy-D-glucose C18035; dTDP-(2,6-dideoxy-3-C-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.41 -1.82 -151.15 3 16 -2 239 542.327 8 ↓

Analogs

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Popular Name: CHEBI:5215; CHEBI:21154 CHEBI:5215; CHEBI:21154

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.86 -6 -156.96 7 20 -2 314 585.312 8 ↓
Hi High (pH 8-9.5) -4.86 -4.05 -220.87 6 20 -3 317 584.304 8 ↓

Analogs

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Popular Name: [(2R,4R,6R)-4,6-dihydroxy-5-oxo-tetrahydropyran-2-yl] [(2R,4R,6R)-4,6-dihydroxy-5-oxo-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.63 -4.97 -150.08 4 17 -2 259 530.272 8 ↓

Analogs

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Popular Name: (3aS,4R,6S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimeth (3aS,4R,6S,7aS)-6-[(R)-[(4S,5R)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 7.05 -15.48 0 13 0 128 578.652 11 ↓

Analogs

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Popular Name: (3E)-3-[(2Z,6S)-1-hydroxy-4-methyl-6-[trimethyl(oxo)BLAHyl]hepta-2,4-dienylidene]pyrrolidine-2,4-dio (3E)-3-[(2Z,6S)-1-hydroxy-4-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.29 2.22 -20.05 1 8 0 117 416.45 5 ↓
Lo Low (pH 4.5-6) -0.87 2.62 -13.52 1 8 0 111 417.458 5 ↓

Analogs

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Popular Name: (3E)-3-[(2Z,4Z,6S)-1-hydroxy-4-methyl-6-[trimethyl(oxo)BLAHyl]hepta-2,4-dienylidene]pyrrolidine-2,4- (3E)-3-[(2Z,4Z,6S)-1-hydroxy-4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.29 2.13 -41.61 1 8 -1 117 416.45 5 ↓
Lo Low (pH 4.5-6) -0.87 2.37 -12.61 1 8 0 111 417.458 5 ↓

Analogs

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Popular Name: (3E)-3-[(2E,4Z,6S)-1-hydroxy-4-methyl-6-[trimethyl(oxo)BLAHyl]hepta-2,4-dienylidene]pyrrolidine-2,4- (3E)-3-[(2E,4Z,6S)-1-hydroxy-4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.29 2.1 -57.23 1 8 -1 117 416.45 5 ↓
Lo Low (pH 4.5-6) -0.87 2.37 -17.02 1 8 0 111 417.458 5 ↓

Analogs

40767166
40767166
40767169
40767169
40767172
40767172

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Popular Name: (3-bromo-4-fluoro-phenyl)-ethyl-hydroxy-BLAHone (3-bromo-4-fluoro-phenyl)-ethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 7.36 -14.7 1 4 0 55 408.267 2 ↓

Analogs

40767169
40767169
40767172
40767172
40767163
40767163

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Popular Name: (3-bromo-4-fluoro-phenyl)-ethyl-hydroxy-BLAHone (3-bromo-4-fluoro-phenyl)-ethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 7.53 -18.32 1 4 0 55 408.267 2 ↓

Analogs

40767172
40767172
40767163
40767163
40767166
40767166

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Popular Name: (3-bromo-4-fluoro-phenyl)-ethyl-hydroxy-BLAHone (3-bromo-4-fluoro-phenyl)-ethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 7.2 -18.3 1 4 0 55 408.267 2 ↓

Analogs

40767163
40767163
40767166
40767166

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Popular Name: (3-bromo-4-fluoro-phenyl)-ethyl-hydroxy-BLAHone (3-bromo-4-fluoro-phenyl)-ethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 7.72 -15.46 1 4 0 55 408.267 2 ↓

Analogs

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Popular Name: (1S,3R,5S,6R)-1,3,5,6,7,8-hexachloro-5-hydroxy-4-oxabicyclo[4.2.0]oct-7-en-2-one (1S,3R,5S,6R)-1,3,5,6,7,8-hexach…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 4.63 -26.54 0 3 -1 49 345.8 0 ↓

Analogs

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Popular Name: (1R,3R,5S,6R)-1,3,5,6,7,8-hexachloro-5-hydroxy-4-oxabicyclo[4.2.0]oct-7-en-2-one (1R,3R,5S,6R)-1,3,5,6,7,8-hexach…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 4.4 -27.87 0 3 -1 49 345.8 0 ↓

Analogs

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Popular Name: (2S,4aS,6aR,8S,10aS,10bR)-2-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrob (2S,4aS,6aR,8S,10aS,10bR)-2-hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.67 2.95 -5.22 2 4 0 67 280.364 1 ↓

Analogs

38573699
38573699
39314914
39314914

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Popular Name: (4-methoxybenzoyl)BLAHone (4-methoxybenzoyl)BLAHone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.71 -32.01 1 6 0 66 404.442 3 ↓
Hi High (pH 8-9.5) 2.56 9.3 -17.89 0 6 0 65 403.434 3 ↓

Analogs

39314914
39314914
38573698
38573698

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Popular Name: (4-methoxybenzoyl)BLAHone (4-methoxybenzoyl)BLAHone

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.83 -22.53 1 6 0 66 404.442 3 ↓
Hi High (pH 8-9.5) 2.56 8.99 -9.76 0 6 0 65 403.434 3 ↓

Analogs

38600292
38600292
22055748
22055748
22055752
22055752

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Popular Name: (2S,5R,6S)-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-one (2S,5R,6S)-2,5-dihydroxy-6-(hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.35 -5.4 -10.86 3 5 0 87 162.141 1 ↓

Analogs

22055748
22055748
22055752
22055752

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Popular Name: (2S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-one (2S,5R,6R)-2,5-dihydroxy-6-(hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.35 -5.9 -10.22 3 5 0 87 162.141 1 ↓

Parameters Provided:

ring.id = 146040
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 146040 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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