UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36156530
36156530
36156753
36156753
36156756
36156756
36158627
36158627
36158630
36158630

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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) 3.89 10.94 -52.92 3 6 1 80 456.632 10
Hi High (pH 8-9.5) 4.34 7.98 -49.96 2 6 0 83 455.624 10
Hi High (pH 8-9.5) 3.89 8.94 -14.86 2 6 0 78 455.624 10

Analogs

36156753
36156753
36156756
36156756
36158627
36158627
36158630
36158630
36156527
36156527

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) 3.89 10.67 -53.32 3 6 1 80 456.632 10
Hi High (pH 8-9.5) 4.34 7.58 -49.23 2 6 0 83 455.624 10
Hi High (pH 8-9.5) 3.89 9.15 -15.37 2 6 0 78 455.624 10

Analogs

36156677
36156677

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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) 3.44 9.71 -53.91 3 6 1 80 442.605 9
Hi High (pH 8-9.5) 3.89 6.91 -51.07 2 6 0 83 441.597 9

Analogs

36156674
36156674

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) 3.44 9.34 -53.9 3 6 1 80 442.605 9
Hi High (pH 8-9.5) 3.89 6.79 -50.7 2 6 0 83 441.597 9

Analogs

36156756
36156756
36158627
36158627
36158630
36158630
36158688
36158688
36158691
36158691

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) 3.02 9.27 -57.31 3 7 1 89 472.631 12
Hi High (pH 8-9.5) 3.02 6.97 -16.84 2 7 0 88 471.623 12
Hi High (pH 8-9.5) 3.48 6.6 -50.46 2 7 0 92 471.623 12

Analogs

36158627
36158627
36158630
36158630
36158688
36158688
36158691
36158691
36160858
36160858

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) 3.02 9.05 -56.68 3 7 1 89 472.631 12
Hi High (pH 8-9.5) 3.02 6.74 -17.26 2 7 0 88 471.623 12
Hi High (pH 8-9.5) 3.48 6.51 -46.71 2 7 0 92 471.623 12

Analogs

36158630
36158630
36158688
36158688
36158691
36158691
36160858
36160858
36160863
36160863

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) 3.64 10.21 -56.17 3 6 1 80 442.605 10
Hi High (pH 8-9.5) 4.10 7.53 -50.49 2 6 0 83 441.597 10

Analogs

36158688
36158688
36158691
36158691
36160858
36160858
36160863
36160863
36156527
36156527

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) 3.64 9.98 -53.51 3 6 1 80 442.605 10
Hi High (pH 8-9.5) 4.10 7.45 -44.11 2 6 0 83 441.597 10

Analogs

36158691
36158691
36156753
36156753
36156756
36156756
36158627
36158627
36158630
36158630

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) 4.42 11.49 -57.13 3 6 1 80 470.659 11
Hi High (pH 8-9.5) 4.87 8.83 -50.6 2 6 0 83 469.651 11
Hi High (pH 8-9.5) 4.42 9.19 -15.09 2 6 0 78 469.651 11

Analogs

36156753
36156753
36156756
36156756
36158627
36158627
36158630
36158630
36158688
36158688

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) 4.42 11.26 -55.19 3 6 1 80 470.659 11
Hi High (pH 8-9.5) 4.87 8.96 -43.83 2 6 0 83 469.651 11
Hi High (pH 8-9.5) 4.42 8.93 -16.43 2 6 0 78 469.651 11

Analogs

36158740
36158740

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) 3.41 10.07 -53.03 3 6 1 80 440.589 10
Hi High (pH 8-9.5) 3.86 7.31 -50.02 2 6 0 83 439.581 10

Analogs

36158735
36158735

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) 3.41 9.8 -53.46 3 6 1 80 440.589 10
Hi High (pH 8-9.5) 3.86 7.24 -44.01 2 6 0 83 439.581 10

Analogs

36160863
36160863
36156753
36156753
36156756
36156756
36158627
36158627
36158630
36158630

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) 3.14 9.48 -55.23 3 6 1 80 428.578 9
Hi High (pH 8-9.5) 3.60 6.8 -50.18 2 6 0 83 427.57 9

Analogs

36156753
36156753
36156756
36156756
36158627
36158627
36158630
36158630
36160858
36160858

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) 3.14 9.25 -52.76 3 6 1 80 428.578 9
Hi High (pH 8-9.5) 3.60 6.69 -44.57 2 6 0 83 427.57 9

Parameters Provided:

ring.id = 75998
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 = 75998 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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