UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4617911
4617911

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Popular Name: 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-N'-hydroxy-benzamidine 4-[4-(4-fluorophenyl)-5-(4-pyrid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 190 0.34 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 190 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 190 0.34 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 190 0.34 Functional ≤ 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) 2.58 -2.61 -11.35 4 6 0 100 373.391 4 ↓
Mid Mid (pH 6-8) 2.58 -2.41 -41.8 5 6 1 101 374.399 4 ↓
Lo Low (pH 4.5-6) 2.58 -2.48 -43.49 5 6 1 101 374.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzenecarbohydroxamic 4-[4-(4-fluorophenyl)-5-(4-pyrid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 4700 0.27 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 120 0.35 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 120 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 4700 0.27 Binding ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 120 0.35 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 120 0.35 Functional ≤ 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) 3.14 -1.83 -19.89 3 6 0 91 374.375 4 ↓
Hi High (pH 8-9.5) 3.14 -1.25 -59.08 2 6 -1 94 373.367 4 ↓
Mid Mid (pH 6-8) 3.14 -1.63 -51.77 4 6 1 92 375.383 4 ↓

Analogs

34551223
34551223

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,5-diphenyl-3H-imidazol-4-yl)pyridine 4-(2,5-diphenyl-3H-imidazol-4-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 130 0.42 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.41 Binding ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.41 Binding ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.41 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.41 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 130 0.42 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 180 0.41 Binding ≤ 1μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 180 0.41 Binding ≤ 1μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 180 0.41 Binding ≤ 1μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 180 0.41 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 380 0.39 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 130 0.42 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 180 0.41 Binding ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 180 0.41 Binding ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 180 0.41 Binding ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 180 0.41 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 380 0.39 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) 4.10 10.04 -8.93 1 3 0 42 297.361 3 ↓
Mid Mid (pH 6-8) 4.10 10.44 -30.14 2 3 1 43 298.369 3 ↓
Lo Low (pH 4.5-6) 4.10 10.33 -36.19 2 3 1 43 298.369 3 ↓

Parameters Provided:

ring.id = 102527
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 = 102527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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