UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[1,3-benzothiazol-2-ylcarbamoyl(cyclopropyl)amino]propanoic 3-[1,3-benzothiazol-2-ylcarbamoy…

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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) 2.13 8.04 -53.13 1 6 -1 85 304.351 5 ↓

Analogs

43419652
43419652

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Popular Name: 1-cyclopropyl-1-methyl-3-(4-methyl-1,3-benzothiazol-2-yl)urea 1-cyclopropyl-1-methyl-3-(4-meth…

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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) 3.01 7.22 -11.41 1 4 0 45 261.35 2 ↓

Analogs

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Popular Name: 1-cyclopropyl-3-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-urea 1-cyclopropyl-3-(4-methoxy-1,3-b…

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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) 2.62 5.78 -13.7 1 5 0 54 277.349 3 ↓

Analogs

43188564
43188564
43188703
43188703

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Popular Name: 1-cyclopropyl-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-methyl-urea 1-cyclopropyl-3-(4,6-dimethyl-1,…

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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) 3.41 7.86 -11.15 1 4 0 45 275.377 2 ↓

Analogs

43698233
43698233

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Popular Name: 1-cyclopropyl-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-methyl-urea 1-cyclopropyl-3-(6-ethyl-1,3-ben…

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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) 3.50 8.24 -14.69 1 4 0 45 275.377 3 ↓

Parameters Provided:

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iocnl3 = legacy
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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 = 511699 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=511699&filter.purchasability=annotated

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