UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34643979
34643979
38227331
38227331

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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) 2.89 8.33 -21.89 2 9 0 122 490.578 8 ↓
Hi High (pH 8-9.5) 2.89 9.54 -67.21 1 9 -1 125 489.57 8 ↓

Analogs

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Popular Name: 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carbohydroxamic 4-[(4-phenoxyphenyl)sulfonylmeth…

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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) 1.26 3.66 -65.49 4 7 1 109 391.469 6 ↓
Hi High (pH 8-9.5) 1.26 4.88 -84.52 3 7 0 112 390.461 6 ↓

Analogs

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Popular Name: 4-[(4-phenoxyphenyl)sulfonylmethyl]-1-prop-2-ynyl-piperidine-4-carbohydroxamic 4-[(4-phenoxyphenyl)sulfonylmeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8660 0.24 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 1.5 0.41 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 1.5 0.41 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 1.5 0.41 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 1.5 0.41 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 1.5 0.41 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 8660 0.24 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 1.5 0.41 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) 2.01 4.66 -32.58 2 7 0 96 428.51 7 ↓
Hi High (pH 8-9.5) 2.01 8.24 -79.75 2 7 0 100 428.51 7 ↓

Analogs

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Popular Name: 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-1-prop-2-ynyl-piperidine-4-carbohydroxamic 4-[[4-(3,4-dimethylphenoxy)pheny…

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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) 2.84 5.98 -27.73 2 7 0 96 456.564 7 ↓
Hi High (pH 8-9.5) 2.84 9.47 -79.9 2 7 0 100 456.564 7 ↓
Hi High (pH 8-9.5) 2.84 7.18 -70.98 1 7 -1 99 455.556 7 ↓

Parameters Provided:

ring.id = 222459
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 = 222459 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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