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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [1-[(3-chlorophenyl)methyl]indol-3-yl]methanol [1-[(3-chlorophenyl)methyl]indol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80878-1-O NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 200 0.49 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) 3.74 7.96 -7.3 1 2 0 25 271.747 3 ↓

Analogs

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Popular Name: [1-[(4-chlorophenyl)methyl]indol-3-yl]methanol [1-[(4-chlorophenyl)methyl]indol…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80878-1-O NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 200 0.49 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) 3.77 -0.63 -7.24 1 2 0 25 271.747 3 ↓

Analogs

3647804
3647804

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Popular Name: LS-191248 LS-191248

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-8-O HL-60 (Promyeloblast Leukemia Cells) (cluster #8 Of 12), Other Other 300 0.51 Functional ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 500 0.49 Functional ≤ 10μM
Z80878-2-O NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 2900 0.43 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) -0.12 5.6 -259.45 8 4 4 66 262.486 15 ↓
Hi High (pH 8-9.5) -0.11 4.24 -175.45 7 4 3 62 261.478 15 ↓
Hi High (pH 8-9.5) -0.11 2.89 -84.16 6 4 2 57 260.47 15 ↓

Parameters Provided:

annotation.name = Z80878
anotation.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z80878' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=Z80878&filter.purchasability=purchasable

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