UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

28373175
28373175
28387775
28387775
28391005
28391005
28973733
28973733
11525600
11525600

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Popular Name: (2R,3R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-piperidine-2-carbohydroxami (2R,3R)-1-[4-[(4-fluorophenyl)me…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
ATS4-1-E ADAMTS4 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.32 Binding ≤ 10μM
ATS5-1-E ADAMTS5 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.32 Binding ≤ 10μM
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.30 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
TNFA-1-E TNF-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_RAT Q9Z1K9 ADAM17, Rat 14 0.37 Binding ≤ 1μM
ATS4_HUMAN O75173 ADAMTS4, Human 120 0.32 Binding ≤ 1μM
ATS5_BOVIN Q9TT92 ADAMTS5, Bovin 120 0.32 Binding ≤ 1μM
MMP13_BOVIN O77656 Matrix Metalloproteinase 13, Bovin 3.7 0.39 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 3.7 0.39 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 420 0.30 Binding ≤ 1μM
TNFA_HUMAN P01375 TNF-alpha, Human 7.2 0.38 Binding ≤ 1μM
ADA17_RAT Q9Z1K9 ADAM17, Rat 14 0.37 Binding ≤ 10μM
ATS4_HUMAN O75173 ADAMTS4, Human 120 0.32 Binding ≤ 10μM
ATS5_BOVIN Q9TT92 ADAMTS5, Bovin 120 0.32 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 3.7 0.39 Binding ≤ 10μM
MMP13_BOVIN O77656 Matrix Metalloproteinase 13, Bovin 3.7 0.39 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 420 0.30 Binding ≤ 10μM
TNFA_HUMAN P01375 TNF-alpha, Human 7.2 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) 2.05 2.24 -18.91 3 8 0 116 438.477 6 ↓
Hi High (pH 8-9.5) 2.05 3.46 -54.44 2 8 -1 119 437.469 6 ↓
Hi High (pH 8-9.5) 2.23 0.57 -46.67 2 8 -1 122 437.469 6 ↓

Parameters Provided:

ring.id = 40810
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 = 40810 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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