UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-nitro-benzamide N-methyl-4-[(2-methyl-1,3-benzot…

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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) 3.13 6.19 -20.97 2 7 0 100 342.38 4 ↓

Analogs

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Popular Name: 2-[(2-amino-1,3-benzothiazol-6-yl)amino]benzoic 2-[(2-amino-1,3-benzothiazol-6-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 2000 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50417 Z50417 Leishmania Infantum 2000 0.40 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) 3.99 6.28 -54.35 3 5 -1 91 284.32 3 ↓

Analogs

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Popular Name: 2-[[2-(2-hydroxyethylamino)-1,3-benzothiazol-6-yl]amino]benzoic 2-[[2-(2-hydroxyethylamino)-1,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-2-O Leishmania Infantum (cluster #2 Of 4), Other Other 4000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50417 Z50417 Leishmania Infantum 4000 0.33 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) 3.73 4.77 -56.74 3 6 -1 97 328.373 6 ↓

Analogs

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Popular Name: 2-[[2-(diethylamino)-1,3-benzothiazol-6-yl]amino]benzoic 2-[[2-(diethylamino)-1,3-benzoth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 3000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50467 Z50467 Trichomonas Vaginalis 3000 0.32 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) 5.36 10.81 -56.22 1 5 -1 68 340.428 6 ↓
Lo Low (pH 4.5-6) 5.36 11.19 -47.2 2 5 0 70 341.436 6 ↓

Analogs

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Popular Name: 2-[(2-acetamido-1,3-benzothiazol-6-yl)amino]benzoic 2-[(2-acetamido-1,3-benzothiazol…

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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) 3.73 7.52 -62.6 2 6 -1 94 326.357 4 ↓

Parameters Provided:

ring.id = 79565
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 = 79565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=79565&filter.purchasability=annotated

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