UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26145247
26145247

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Popular Name: N-[(1S)-3-methyl-1-[[(3R)-4-oxotetrahydrofuran-3-yl]carbamoyl]butyl]thiophene-2-carboxamide N-[(1S)-3-methyl-1-[[(3R)-4-oxot…

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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 640 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 640 0.39 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 640 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) 0.78 2.96 -15.36 2 6 0 85 324.402 6 ↓

Analogs

26145241
26145241

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Popular Name: N-[(1S)-3-methyl-1-[[(3S)-4-oxotetrahydrofuran-3-yl]carbamoyl]butyl]thiophene-2-carboxamide N-[(1S)-3-methyl-1-[[(3S)-4-oxot…

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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 640 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 640 0.39 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 640 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) 0.78 2.87 -13.76 2 6 0 85 324.402 6 ↓

Analogs

26145861
26145861

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Popular Name: N-[(1S)-3-methyl-1-[[(3R)-4-oxotetrahydrofuran-3-yl]carbamoyl]butyl]-1H-indole-6-carboxamide N-[(1S)-3-methyl-1-[[(3R)-4-oxot…

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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 38 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 38 0.40 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 38 0.40 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) 1.08 4 -18.93 3 7 0 100 357.41 6 ↓

Analogs

26145855
26145855

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Popular Name: N-[(1S)-3-methyl-1-[[(3S)-4-oxotetrahydrofuran-3-yl]carbamoyl]butyl]-1H-indole-6-carboxamide N-[(1S)-3-methyl-1-[[(3S)-4-oxot…

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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 38 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 38 0.40 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 38 0.40 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) 1.08 3.43 -17.35 3 7 0 100 357.41 6 ↓

Analogs

26147135
26147135
39295089
39295089
589489
589489
3993781
3993781
3993863
3993863

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Popular Name: N-[(1S)-1-[[(3R)-4-oxotetrahydrofuran-3-yl]carbamoyl]butyl]benzothiophene-2-carboxamide N-[(1S)-1-[[(3R)-4-oxotetrahydro…

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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 190 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 190 0.38 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 190 0.38 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) 1.87 4.37 -17.11 2 6 0 85 360.435 6 ↓

Analogs

39295089
39295089
589489
589489
3993781
3993781
3993863
3993863
26147127
26147127

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Popular Name: N-[(1S)-1-[[(3S)-4-oxotetrahydrofuran-3-yl]carbamoyl]butyl]benzothiophene-2-carboxamide N-[(1S)-1-[[(3S)-4-oxotetrahydro…

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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 190 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 190 0.38 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 190 0.38 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) 1.87 4.37 -15.51 2 6 0 85 360.435 6 ↓

Analogs

26147152
26147152

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Popular Name: N-[(1S)-2-methyl-1-[[(3R)-4-oxotetrahydrofuran-3-yl]carbamoyl]propyl]benzothiophene-2-carboxamide N-[(1S)-2-methyl-1-[[(3R)-4-oxot…

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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) 1.56 4.4 -15.9 2 6 0 85 360.435 5 ↓

Analogs

26147145
26147145

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Popular Name: N-[(1S)-2-methyl-1-[[(3S)-4-oxotetrahydrofuran-3-yl]carbamoyl]propyl]benzothiophene-2-carboxamide N-[(1S)-2-methyl-1-[[(3S)-4-oxot…

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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) 1.56 4.42 -15.18 2 6 0 85 360.435 5 ↓

Analogs

26147169
26147169

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Popular Name: N-[(1S)-1-methyl-2-oxo-2-[[(3R)-4-oxotetrahydrofuran-3-yl]amino]ethyl]benzothiophene-2-carboxamide N-[(1S)-1-methyl-2-oxo-2-[[(3R)-…

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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) 0.78 2.99 -17.46 2 6 0 85 332.381 4 ↓

Analogs

26147160
26147160

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Popular Name: N-[(1S)-1-methyl-2-oxo-2-[[(3S)-4-oxotetrahydrofuran-3-yl]amino]ethyl]benzothiophene-2-carboxamide N-[(1S)-1-methyl-2-oxo-2-[[(3S)-…

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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) 0.78 2.98 -16.24 2 6 0 85 332.381 4 ↓

Analogs

26147180
26147180

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Popular Name: N-[2-oxo-2-[[(3R)-4-oxotetrahydrofuran-3-yl]amino]ethyl]benzothiophene-2-carboxamide N-[2-oxo-2-[[(3R)-4-oxotetrahydr…

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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) 0.95 2.11 -17.97 2 6 0 85 318.354 4 ↓

Analogs

26147177
26147177

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Popular Name: N-[2-oxo-2-[[(3S)-4-oxotetrahydrofuran-3-yl]amino]ethyl]benzothiophene-2-carboxamide N-[2-oxo-2-[[(3S)-4-oxotetrahydr…

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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) 0.95 2.11 -16.67 2 6 0 85 318.354 4 ↓

Analogs

590300
590300

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Popular Name: N-[(1R)-3-methyl-1-[[(3R)-4-oxotetrahydrofuran-3-yl]carbamoyl]butyl]naphthalene-2-carboxamide N-[(1R)-3-methyl-1-[[(3R)-4-oxot…

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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 470 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 470 0.33 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 470 0.33 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) 2.06 6.11 -14.8 2 6 0 85 368.433 6 ↓

Analogs

589489
589489
589491
589491
590299
590299

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Popular Name: N-[(1R)-3-methyl-1-[[(3R)-4-oxotetrahydrofuran-3-yl]carbamoyl]butyl]benzothiophene-2-carboxamide N-[(1R)-3-methyl-1-[[(3R)-4-oxot…

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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 68 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 68 0.39 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 68 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) 2.09 5.24 -14.98 2 6 0 85 374.462 6 ↓

Analogs

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Popular Name: 3'-Keto-3'-deoxy-AMP; C07025 3'-Keto-3'-deoxy-AMP; C07025

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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) -2.66 -0.52 -204.75 2 12 -3 191 342.184 4 ↓
Lo Low (pH 4.5-6) -2.66 -2.24 -46.57 4 12 -1 186 344.2 4 ↓

Analogs

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Popular Name: C17641; Cinncassiol C3 C17641; Cinncassiol C3

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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) -0.06 0.07 -21.86 4 7 0 124 382.453 1 ↓

Analogs

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Popular Name: C17642; Cinncassiol C2 C17642; Cinncassiol C2

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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) 0.70 3.08 -17.04 3 6 0 104 364.438 1 ↓

Analogs

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Popular Name: C17643; Cinncassiol C1 C17643; Cinncassiol C1

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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) -0.31 -0.24 -18.64 4 7 0 124 380.437 2 ↓

Analogs

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Popular Name: (2S)-2-hydroxy-2-(trifluoromethyl)-1-oxaspiro[4.5]decan-4-one (2S)-2-hydroxy-2-(trifluoromethy…

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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) 1.91 3.05 -3.67 1 3 0 47 238.205 1 ↓

Analogs

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Popular Name: Physalin B Physalin B

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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) 0.55 9.44 -12.99 1 9 0 125 510.539 0 ↓

Parameters Provided:

ring.id = 148887
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 = 148887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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