UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41536753
41536753
6622543
6622543
6622545
6622545
6622562
6622562

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) 1.83 7.62 -66.31 1 7 0 91 370.405 6
Lo Low (pH 4.5-6) 1.83 6.87 -43.86 2 7 1 88 371.413 6

Analogs

41536748
41536748
20057792
20057792

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) 1.83 7.69 -70.07 1 7 0 91 370.405 6
Lo Low (pH 4.5-6) 1.83 6.94 -48.28 2 7 1 88 371.413 6

Analogs

41536761
41536761
19883559
19883559

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) 2.05 8.44 -66.64 1 7 0 91 384.432 6
Lo Low (pH 4.5-6) 2.05 7.69 -43.66 2 7 1 88 385.44 6

Analogs

19883559
19883559

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) 2.05 8.53 -70.68 1 7 0 91 384.432 6
Lo Low (pH 4.5-6) 2.05 7.77 -48.27 2 7 1 88 385.44 6

Analogs

41537374
41537374
41537378
41537378
41537382
41537382
6622103
6622103
6622106
6622106

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) 2.05 8.52 -68.6 1 7 0 91 384.432 6
Lo Low (pH 4.5-6) 2.05 7.77 -46.75 2 7 1 88 385.44 6

Analogs

41537378
41537378
41537382
41537382
6622103
6622103
6622106
6622106
6622132
6622132

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) 2.05 8.42 -65.88 1 7 0 91 384.432 6
Lo Low (pH 4.5-6) 2.05 7.66 -43.13 2 7 1 88 385.44 6

Analogs

41537382
41537382
41537369
41537369
41537374
41537374

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) 2.27 9.27 -66.58 1 7 0 91 398.459 6
Lo Low (pH 4.5-6) 2.27 8.51 -42.86 2 7 1 88 399.467 6

Analogs

41537369
41537369
41537374
41537374
41537378
41537378

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) 2.27 9.35 -70.36 1 7 0 91 398.459 6
Lo Low (pH 4.5-6) 2.27 8.6 -47.43 2 7 1 88 399.467 6

Parameters Provided:

ring.id = 545722
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 = 545722 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

Embed Link to Results