UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-3-fluoro-3-methyl-1-[[(4S)-3-oxo-1-(2-pyridylsulfonyl)azepan-4-yl]carbamoyl]butyl]benzofuran N-[(1S)-3-fluoro-3-methyl-1-[[(4…

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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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 0.16 0.36 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.16 0.36 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) 1.93 6.81 -23.87 2 10 0 139 544.605 8 ↓

Analogs

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Popular Name: (2S)-6-oxo-2-phenyl-azepane-2-carboxylic (2S)-6-oxo-2-phenyl-azepane-2-ca…

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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) 1.07 5.71 -30.31 2 4 0 74 233.267 2 ↓
Hi High (pH 8-9.5) 1.07 4.55 -39.92 1 4 -1 69 232.259 2 ↓

Analogs

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Popular Name: (2R)-6-oxo-2-phenyl-azepane-2-carboxylic (2R)-6-oxo-2-phenyl-azepane-2-ca…

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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) 1.07 5.89 -31.45 2 4 0 74 233.267 2 ↓
Hi High (pH 8-9.5) 1.07 5.02 -37.79 1 4 -1 69 232.259 2 ↓

Analogs

53151167
53151167
53151168
53151168
53151169
53151169
53151170
53151170
3966575
3966575

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Popular Name: N-[(1S)-1-(cyclopentylmethyl)-2-[[(4S,7R)-7-methyl-3-oxo-1-(2-pyridylsulfonyl)azepan-4-yl]amino]-2-o N-[(1S)-1-(cyclopentylmethyl)-2-…

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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) 1.08 5.45 -54.24 4 11 1 145 535.691 7 ↓
Mid Mid (pH 6-8) 1.08 4.12 -16.17 3 11 0 141 534.683 7 ↓

Parameters Provided:

ring.id = 8600
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 = 8600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=8600&filter.purchasability=annotated

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