UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(2-chloro-6-fluoro-phenyl)methylene]-2,2-dioxo-2$l^{6}-thia-3-azabicyclo[4.4.0]deca-7,9,11-trien- 4-[(2-chloro-6-fluoro-phenyl)met…

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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) 3.37 -3.14 -12 1 4 0 63 337.759 1 ↓
Hi High (pH 8-9.5) 3.37 -2.67 -45.91 0 4 -1 65 336.751 1 ↓

Analogs

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Popular Name: 4-(benzo[1,3]dioxol-5-ylmethylene)-2,2-dioxo-2$l^{6}-thia-3-azabicyclo[4.4.0]deca-7,9,11-trien-5-one 4-(benzo[1,3]dioxol-5-ylmethylen…

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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) 2.69 -4.35 -15.43 1 6 0 81 329.333 1 ↓
Hi High (pH 8-9.5) 2.69 -3.82 -47.96 0 6 -1 83 328.325 1 ↓

Analogs

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Popular Name: 9-[(2-methoxyphenyl)methylene]-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-one 9-[(2-methoxyphenyl)methylene]-7…

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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) 2.63 -3.37 -11.99 1 5 0 72 315.35 2 ↓
Hi High (pH 8-9.5) 2.63 -2.83 -46.53 0 5 -1 74 314.342 2 ↓

Analogs

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Popular Name: 9-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylene]-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4 9-[(3,5-dimethyl-1-phenyl-pyrazo…

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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) 2.72 -2.82 -15.64 1 6 0 81 379.441 2 ↓
Hi High (pH 8-9.5) 2.72 -2.45 -47.7 0 6 -1 83 378.433 2 ↓

Analogs

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Popular Name: 4-[(3,4-dihydroxyphenyl)methylene]-2,2-dioxo-2$l^{6}-thia-3-azabicyclo[4.4.0]deca-7,9,11-trien-5-one 4-[(3,4-dihydroxyphenyl)methylen…

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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) 1.83 0.12 -14.93 3 6 0 104 317.322 1 ↓
Hi High (pH 8-9.5) 1.83 -6.52 -46.19 2 6 -1 105 316.314 1 ↓

Analogs

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Popular Name: 4-[(3-hydroxyphenyl)methylene]-2,2-dioxo-2$l^{6}-thia-3-azabicyclo[4.4.0]deca-7,9,11-trien-5-one 4-[(3-hydroxyphenyl)methylene]-2…

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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) 2.30 -5.51 -12.91 2 5 0 83 301.323 1 ↓
Hi High (pH 8-9.5) 2.30 -5.01 -45.95 1 5 -1 85 300.315 1 ↓

Analogs

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Popular Name: 9-[(4-hydroxy-3-methoxy-phenyl)methylene]-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trie 9-[(4-hydroxy-3-methoxy-phenyl)m…

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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) 2.14 -5.1 -13.94 2 6 0 92 331.349 2 ↓
Hi High (pH 8-9.5) 2.14 -4.58 -43.73 1 6 -1 94 330.341 2 ↓

Analogs

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Popular Name: 4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethylene)-2,2-dioxo-2$l^{6}-thia-3-azabicyclo[4.4.0 4-(2,5-dioxabicyclo[4.4.0]deca-7…

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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) 2.31 -4.37 -15.16 1 6 0 81 343.36 1 ↓
Hi High (pH 8-9.5) 2.31 -3.85 -49.71 0 6 -1 83 342.352 1 ↓

Analogs

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Popular Name: 7,7-dioxo-9-[(2,3,4-trimethoxyphenyl)methylene]-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10 7,7-dioxo-9-[(2,3,4-trimethoxyph…

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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) 2.45 -2.46 -13.26 1 7 0 90 375.402 4 ↓
Hi High (pH 8-9.5) 2.45 -1.92 -43.95 0 7 -1 93 374.394 4 ↓

Analogs

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Popular Name: 9-[(2,3-dimethoxyphenyl)methylene]-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-on 9-[(2,3-dimethoxyphenyl)methylen…

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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) 2.44 -2.92 -12.95 1 6 0 81 345.376 3 ↓
Hi High (pH 8-9.5) 2.44 -2.38 -45.19 0 6 -1 83 344.368 3 ↓

Analogs

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Popular Name: 2,2-dioxo-4-(2-thienylmethylene)-2$l^{6}-thia-3-azabicyclo[4.4.0]deca-7,9,11-trien-5-one 2,2-dioxo-4-(2-thienylmethylene)…

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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) 2.52 4.08 -11 1 4 0 63 291.353 1 ↓
Hi High (pH 8-9.5) 2.52 -3.84 -41.43 0 4 -1 65 290.345 1 ↓

Analogs

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Popular Name: 8-isopropyl-7,7-dioxo-9-(2-pyridylmethylene)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-on 8-isopropyl-7,7-dioxo-9-(2-pyrid…

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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) 2.37 -2.41 -14.12 0 5 0 67 328.393 2 ↓
Lo Low (pH 4.5-6) 2.37 -2.82 -36.23 1 5 1 68 329.401 2 ↓

Analogs

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Popular Name: 4-[(3-hydroxyphenyl)methylene]-2,2-dioxo-3-(3-pyridylmethyl)-2$l^{6}-thia-3-azabicyclo[4.4.0]deca-7, 4-[(3-hydroxyphenyl)methylene]-2…

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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) 2.71 -4.24 -14.71 1 6 0 87 392.436 3 ↓
Lo Low (pH 4.5-6) 2.71 -4.13 -41.15 2 6 1 88 393.444 3 ↓

Analogs

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Popular Name: 4-(1H-indol-4-ylmethylene)-2,2-dioxo-3-(3-pyridylmethyl)-2$l^{6}-thia-3-azabicyclo[4.4.0]deca-7,9,11 4-(1H-indol-4-ylmethylene)-2,2-d…

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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) 3.20 -3.35 -14.25 1 6 0 83 415.474 3 ↓
Lo Low (pH 4.5-6) 3.20 -3.24 -36.76 2 6 1 84 416.482 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.66 2.54 -17 1 6 0 84 283.305 2 ↓
Hi High (pH 8-9.5) 2.40 3.29 -44.03 0 6 -1 87 282.297 3 ↓

Analogs

4500002
4500002

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Popular Name: (3Z)-3-[(4-dimethylaminophenyl)methylene]-1,1-dioxo-benzo[e]thiazin-4-one (3Z)-3-[(4-dimethylaminophenyl)m…

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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) 2.90 5.43 -12.2 1 5 0 66 328.393 2 ↓

Analogs

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Popular Name: (3E)-1,1-dioxo-2-(3-pyridylmethyl)-3-(3-pyridylmethylene)benzo[e]thiazin-4-one (3E)-1,1-dioxo-2-(3-pyridylmethy…

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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) 1.79 6.18 -16.23 0 6 0 80 377.425 3 ↓
Lo Low (pH 4.5-6) 1.79 6.46 -52.29 1 6 1 81 378.433 3 ↓
Lo Low (pH 4.5-6) 1.79 6.46 -44.7 1 6 1 81 378.433 3 ↓

Analogs

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Popular Name: N-(3,4-dimethylisoxazol-5-yl)-4-hydroxy-2-methyl-1,1-dioxo-benzo[e]thiazine-3-carboxamide N-(3,4-dimethylisoxazol-5-yl)-4-…

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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) 0.99 3.59 -58.78 1 8 -1 116 348.36 2 ↓
Lo Low (pH 4.5-6) 0.58 3.44 -23.76 1 8 0 110 349.368 2 ↓

Parameters Provided:

ring.id = 6934
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 = 6934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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