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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1S)-1-benzyl-2-oxo-2-[4-(2-pyridyl)piperazin-1-yl]ethyl]-3-(5-thioxo-4H-1,3,4-thiadiazol-2-yl)ur 1-[(1S)-1-benzyl-2-oxo-2-[4-(2-p…

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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 1500 0.25 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 520 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 520 0.27 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 520 0.27 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 1500 0.25 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) 2.51 6.95 -75.72 3 9 0 105 469.596 6 ↓
Mid Mid (pH 6-8) 2.51 6.68 -53.88 2 9 -1 103 468.588 6 ↓

Analogs

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Popular Name: 1-[(1S)-1-[(4-fluorophenyl)methyl]-2-oxo-2-[4-(2-pyridyl)piperazin-1-yl]ethyl]-3-(5-thioxo-4H-1,3,4- 1-[(1S)-1-[(4-fluorophenyl)methy…

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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 1800 0.24 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 270 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 270 0.28 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 270 0.28 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 1800 0.24 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) 2.67 7.05 -80.03 3 9 0 105 487.586 6 ↓
Mid Mid (pH 6-8) 2.67 6.77 -57.51 2 9 -1 103 486.578 6 ↓

Parameters Provided:

ring.id = 228097
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 = 228097 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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