UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442669
12442669
12442578
12442578

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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) 3.96 7.7 -10.63 0 5 0 52 377.44 5
Lo Low (pH 4.5-6) 3.96 10.55 -45.08 1 5 1 53 378.448 5

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

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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) 4.65 8.93 -8.47 0 4 0 43 361.441 3
Mid Mid (pH 6-8) 4.65 11.91 -42.09 1 4 1 44 362.449 3

Analogs

12442578
12442578

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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) 4.24 8.37 -9.97 0 5 0 52 391.467 6
Lo Low (pH 4.5-6) 4.24 11.24 -48.22 1 5 1 53 392.475 6

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

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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) 5.10 10.36 -8.57 0 4 0 43 375.468 4
Mid Mid (pH 6-8) 5.10 12.84 -44.39 1 4 1 44 376.476 4

Analogs

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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) 3.59 6.99 -11.39 0 5 0 52 363.413 5
Lo Low (pH 4.5-6) 3.59 9.87 -45.68 1 5 1 53 364.421 5

Analogs

Draw Identity 99% 90% 80% 70%

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) 4.28 8.23 -9.17 0 4 0 43 347.414 3
Mid Mid (pH 6-8) 4.28 11.22 -42.62 1 4 1 44 348.422 3

Analogs

12442614
12442614
12442616
12442616
12442693
12442693

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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) 3.86 7.68 -10.72 0 5 0 52 377.44 6
Lo Low (pH 4.5-6) 3.86 10.54 -48.69 1 5 1 53 378.448 6

Analogs

12442614
12442614
12442616
12442616
12442691
12442691

Draw Identity 99% 90% 80% 70%

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) 4.73 9.64 -8.94 0 4 0 43 361.441 4
Mid Mid (pH 6-8) 4.73 12.15 -45.38 1 4 1 44 362.449 4

Parameters Provided:

ring.id = 561351
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 = 561351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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