UCSF
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Analogs

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Popular Name: N-[(1S)-2-anilino-1-[(4-ethoxyphenyl)methyl]-2-oxo-ethyl]-4-ethoxy-1-(sulfanylmethyl)cyclohexane-1-c N-[(1S)-2-anilino-1-[(4-ethoxyph…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3271 0.23 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.31 Binding ≤ 10μM
TIMP3-1-E Tissue Inhibitor Of Metalloproteinases-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 139 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_RAT P50282 Matrix Metalloproteinase 9, Rat 34 0.31 Binding ≤ 1μM
TIMP3_RAT P48032 Tissue Inhibitor Of Metalloproteinases-3, Rat 139 0.28 Binding ≤ 1μM
MMP9_RAT P50282 Matrix Metalloproteinase 9, Rat 34 0.31 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 3271 0.23 Binding ≤ 10μM
TIMP3_RAT P48032 Tissue Inhibitor Of Metalloproteinases-3, Rat 139 0.28 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) 4.46 10.78 -21.56 2 6 0 77 484.662 11 ↓

Analogs

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Popular Name: N-[(1S)-2-anilino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-4-ethoxy-1-(sulfanylmethyl)cyclohexane-1- N-[(1S)-2-anilino-1-[(4-hydroxyp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 739 0.27 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 14 0.34 Binding ≤ 10μM
TIMP3-1-E Tissue Inhibitor Of Metalloproteinases-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_RAT P50282 Matrix Metalloproteinase 9, Rat 14 0.34 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 739 0.27 Binding ≤ 1μM
TIMP3_RAT P48032 Tissue Inhibitor Of Metalloproteinases-3, Rat 52 0.32 Binding ≤ 1μM
MMP9_RAT P50282 Matrix Metalloproteinase 9, Rat 14 0.34 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 739 0.27 Binding ≤ 10μM
TIMP3_RAT P48032 Tissue Inhibitor Of Metalloproteinases-3, Rat 52 0.32 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) 3.55 7.17 -16.39 3 6 0 88 456.608 9 ↓

Parameters Provided:

ring.id = 148589
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 = 148589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148589&filter.purchasability=annotated

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