UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3927577
3927577

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-[3-[4-(2-aminothiazol-4-yl)-3-methoxy-2-propyl-phenoxy]propoxy]-8-propyl-chroman-2-carboxylic (2R)-7-[3-[4-(2-aminothiazol-4-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.24 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.21 Functional ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.21 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 1500 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 320 0.24 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 320 0.24 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1500 0.21 Functional ≤ 10μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 1500 0.21 Functional ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 1500 0.21 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) 6.38 13.83 -60.01 2 8 -1 116 539.674 13 ↓
Lo Low (pH 4.5-6) 6.38 13.87 -76.88 3 8 0 117 540.682 13 ↓

Analogs

3927578
3927578

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-[3-[3-methoxy-4-(2-methoxythiazol-4-yl)-2-propyl-phenoxy]propoxy]-8-propyl-chroman-2-carboxyl (2R)-7-[3-[3-methoxy-4-(2-methox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1150 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 1150 0.21 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) 6.96 13.1 -61.78 0 8 -1 99 554.685 14 ↓

Analogs

27982811
27982811

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-[3-[3-methoxy-2-propyl-4-(2-thioxo-3H-thiazol-4-yl)phenoxy]propoxy]-8-propyl-chroman-2-carbox (2R)-7-[3-[3-methoxy-2-propyl-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.22 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.23 Functional ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.23 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 520 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 890 0.22 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 890 0.22 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1200 0.22 Functional ≤ 10μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 520 0.23 Functional ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 520 0.23 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) 7.29 15.29 -100.22 0 7 -2 90 555.718 13 ↓

Analogs

3927582
3927582

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-[3-[3-methoxy-4-(2-methylsulfanylthiazol-4-yl)-2-propyl-phenoxy]propoxy]-8-propyl-chroman-2-c (2R)-7-[3-[3-methoxy-4-(2-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 2800 0.20 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) 7.50 15.68 -60.73 0 7 -1 90 570.753 14 ↓

Parameters Provided:

ring.id = 242246
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 = 242246 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=242246&filter.purchasability=annotated

Embed Link to Results