UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19727303
19727303
19727305
19727305
19727307
19727307
35898395
35898395
35898396
35898396

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Popular Name: O6-methyl O6-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) 2.81 10.44 -47.9 0 7 -1 101 400.451 6 ↓

Analogs

19727305
19727305
19727307
19727307
35898395
35898395
35898396
35898396
35898397
35898397

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Popular Name: O6-methyl O6-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) 2.81 10.44 -48.41 0 7 -1 101 400.451 6 ↓

Analogs

19727307
19727307
35898395
35898395
35898396
35898396
35898397
35898397
35898398
35898398

Draw Identity 99% 90% 80% 70%

Popular Name: O6-methyl O6-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) 3.56 11.57 -22 1 7 0 95 401.459 7 ↓

Analogs

35898395
35898395
35898396
35898396
35898397
35898397
35898398
35898398
19727301
19727301

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Popular Name: O6-methyl O6-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) 3.56 11.57 -23.27 1 7 0 95 401.459 7 ↓

Analogs

19727403
19727403
19727405
19727405
19727407
19727407
35403788
35403788
35403790
35403790

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Popular Name: O6-methyl O6-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) 3.17 11.16 -48.67 0 7 -1 101 414.478 6 ↓

Analogs

19727405
19727405
19727407
19727407
35403788
35403788
35403790
35403790
35403792
35403792

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Popular Name: O6-methyl O6-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) 3.17 11.09 -48.71 0 7 -1 101 414.478 6 ↓

Analogs

19727407
19727407
35403788
35403788
35403790
35403790
35403792
35403792
35403794
35403794

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Popular Name: O6-methyl O6-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) 3.17 11.14 -49.27 0 7 -1 101 414.478 6 ↓

Analogs

19727401
19727401
19727403
19727403
19727405
19727405

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Popular Name: O6-methyl O6-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) 3.17 11.08 -49.19 0 7 -1 101 414.478 6 ↓

Analogs

2806094
2806094
19646227
19646227
19646230
19646230
19646233
19646233
33936342
33936342

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Popular Name: (4R)-5-keto-2,7,7-trimethyl-4-(5-methyl-2-furyl)-1,4,6,8-tetrahydroquinoline-3-carboxylic-acid-2-(et (4R)-5-keto-2,7,7-trimethyl-4-(5…

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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) 4.03 12.09 -19.35 1 5 0 69 403.544 7 ↓

Analogs

2806094
2806094
19646227
19646227
19646230
19646230
19646233
19646233
33936342
33936342

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-keto-2,7,7-trimethyl-4-(5-methyl-2-furyl)-1,4,6,8-tetrahydroquinoline-3-carboxylic-acid-2-(et (4S)-5-keto-2,7,7-trimethyl-4-(5…

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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) 4.03 12.17 -24.07 1 5 0 69 403.544 7 ↓

Analogs

33936342
33936342
33936343
33936343
33936344
33936344
33936345
33936345
2784260
2784260

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Popular Name: (4S,6S,7S)-5-keto-2,7-dimethyl-4-(5-methyl-2-furyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylic (4S,6S,7S)-5-keto-2,7-dimethyl-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) 2.83 11.76 -48.75 0 7 -1 101 446.545 8 ↓

Analogs

19727301
19727301
19727303
19727303
19727305
19727305
19727307
19727307
35877239
35877239

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Popular Name: (4R,6R,7S)-5-keto-2,7-dimethyl-4-(5-methyl-2-furyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylic (4R,6R,7S)-5-keto-2,7-dimethyl-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) 3.06 10.97 -26.59 1 7 0 95 387.432 6 ↓

Parameters Provided:

ring.id = 52443
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 = 52443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=52443&filter.purchasability=annotated

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