UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33718448
33718448
33718449
33718449
33739565
33739565
33739566
33739566
33780021
33780021

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Popular Name: 3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbox 3-[(4-fluorophenyl)methyl]-N-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) 3.46 9.47 -10.08 1 5 0 62 439.434 5 ↓

Analogs

33715549
33715549
33715550
33715550
33718448
33718448
33718449
33718449
33739565
33739565

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Popular Name: 3-benzyl-N-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide 3-benzyl-N-methyl-4-oxo-2-[3-(tr…

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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) 3.29 9.4 -10.26 1 5 0 62 421.444 5 ↓

Analogs

33682214
33682214
33682215
33682215
33682246
33682246
33682247
33682247
33696170
33696170

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Popular Name: (2Z,6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxam (2Z,6S)-3-[(4-chlorophenyl)methy…

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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) 3.16 8.17 -11.69 1 6 0 71 417.918 5 ↓

Analogs

4217902
4217902
4217903
4217903

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Popular Name: (2Z,6S)-3-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxam (2Z,6S)-3-[(4-fluorophenyl)methy…

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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) 2.64 7.71 -12.09 1 6 0 71 401.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,6S)-3-benzyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (2Z,6S)-3-benzyl-2-(4-methoxyphe…

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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) 2.10 6.36 -11.56 2 6 0 85 369.446 5 ↓

Analogs

33695458
33695458
33747848
33747848
33747850
33747850
6145181
6145181
6145184
6145184

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Popular Name: (2Z,6S)-2-(4-fluorophenyl)imino-3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-1,3-thiazinane-6-carboxami (2Z,6S)-2-(4-fluorophenyl)imino-…

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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) 2.75 8.49 -11.21 1 5 0 62 389.427 4 ↓

Analogs

33705403
33705403
33705405
33705405
33708671
33708671
33708672
33708672
33751175
33751175

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Popular Name: ethyl ethyl

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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) 3.02 9.48 -12.7 1 8 0 97 455.536 8 ↓

Analogs

33705403
33705403
33705405
33705405
33708671
33708671
33708672
33708672
33751175
33751175

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Popular Name: ethyl ethyl

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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) 3.02 9.24 -14.14 1 8 0 97 455.536 8 ↓

Analogs

33751175
33751175
33751176
33751176
33758931
33758931
33758932
33758932
33793751
33793751

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Popular Name: ethyl ethyl

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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) 3.65 10.68 -11.13 1 7 0 88 459.955 7 ↓

Analogs

33751175
33751175
33751176
33751176
33758931
33758931
33758932
33758932

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Popular Name: ethyl ethyl

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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) 3.65 10.44 -13.64 1 7 0 88 459.955 7 ↓

Analogs

33695458
33695458
33699205
33699205
33699206
33699206
33747848
33747848
33747850
33747850

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Popular Name: (2Z,6S)-2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-1,3-thiazinane-6-carboxami (2Z,6S)-2-(3-chlorophenyl)imino-…

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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) 3.24 8.94 -10.13 1 5 0 62 405.882 4 ↓

Analogs

33715549
33715549
33715550
33715550
33718448
33718448
33718449
33718449
33739565
33739565

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Popular Name: (2Z,6S)-3-benzyl-N-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (2Z,6S)-3-benzyl-N-methyl-4-oxo-…

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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) 3.29 9.6 -11.72 1 5 0 62 421.444 5 ↓

Parameters Provided:

ring.id = 4769
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 = 4769 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4769&filter.purchasability=annotated

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