UCSF
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Analogs

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Popular Name: 4-tert-butyl-N-[(1S)-1-methyl-2-oxo-2-[[4-(1-piperidylmethyl)thiazol-2-yl]amino]ethyl]benzamide 4-tert-butyl-N-[(1S)-1-methyl-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) 3.98 10.12 -39.42 3 6 1 76 429.61 7 ↓
Hi High (pH 8-9.5) 3.98 7.89 -9.76 2 6 0 74 428.602 7 ↓

Analogs

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Popular Name: 4-tert-butyl-N-[(1R)-1-methyl-2-oxo-2-[[4-(1-piperidylmethyl)thiazol-2-yl]amino]ethyl]benzamide 4-tert-butyl-N-[(1R)-1-methyl-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) 3.98 10.47 -39.93 3 6 1 76 429.61 7 ↓
Hi High (pH 8-9.5) 3.98 8.21 -9.43 2 6 0 74 428.602 7 ↓

Analogs

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Popular Name: 4-chloro-N-[(1S,2R)-2-methyl-1-[[4-(1-piperidylmethyl)thiazol-2-yl]carbamoyl]butyl]benzamide 4-chloro-N-[(1S,2R)-2-methyl-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) 4.23 10.34 -37.85 3 6 1 76 450.028 8 ↓
Hi High (pH 8-9.5) 4.23 8.12 -7.76 2 6 0 74 449.02 8 ↓

Analogs

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Popular Name: 4-chloro-N-[(1S,2S)-2-methyl-1-[[4-(1-piperidylmethyl)thiazol-2-yl]carbamoyl]butyl]benzamide 4-chloro-N-[(1S,2S)-2-methyl-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) 4.23 10.59 -38.42 3 6 1 76 450.028 8 ↓
Hi High (pH 8-9.5) 4.23 8.36 -8.37 2 6 0 74 449.02 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R,2R)-2-methyl-1-[[4-(1-piperidylmethyl)thiazol-2-yl]carbamoyl]butyl]benzamide 4-chloro-N-[(1R,2R)-2-methyl-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) 4.23 10.54 -38.63 3 6 1 76 450.028 8 ↓
Hi High (pH 8-9.5) 4.23 8.3 -8.05 2 6 0 74 449.02 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R,2S)-2-methyl-1-[[4-(1-piperidylmethyl)thiazol-2-yl]carbamoyl]butyl]benzamide 4-chloro-N-[(1R,2S)-2-methyl-1-[…

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Activity (Go SEA)

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) 4.23 10.36 -38.1 3 6 1 76 450.028 8 ↓
Hi High (pH 8-9.5) 4.23 8.13 -7.6 2 6 0 74 449.02 8 ↓

Parameters Provided:

ring.id = 302291
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 = 302291 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=302291&filter.purchasability=annotated

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