UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 2.62 5.56 -41.29 2 2 1 20 237.754 2
Hi High (pH 8-9.5) 2.62 6.87 -33.66 2 2 1 16 237.754 2
Hi High (pH 8-9.5) 2.62 4.46 -1.77 1 2 0 15 236.746 2

Analogs

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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) 2.62 5.76 -40.84 2 2 1 20 237.754 2
Hi High (pH 8-9.5) 2.62 6.68 -35.28 2 2 1 16 237.754 2
Hi High (pH 8-9.5) 2.62 4.46 -2.08 1 2 0 15 236.746 2

Analogs

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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) 2.59 5.75 -38.29 2 2 1 20 237.754 2
Hi High (pH 8-9.5) 2.59 6.86 -33 2 2 1 16 237.754 2
Hi High (pH 8-9.5) 2.59 4.62 -2.36 1 2 0 15 236.746 2

Analogs

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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) 2.59 5.75 -38.3 2 2 1 20 237.754 2
Hi High (pH 8-9.5) 2.59 6.67 -34.19 2 2 1 16 237.754 2
Hi High (pH 8-9.5) 2.59 4.45 -2.26 1 2 0 15 236.746 2

Analogs

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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) 2.57 5.49 -38.63 2 2 1 20 237.754 2
Hi High (pH 8-9.5) 2.57 6.92 -28.75 2 2 1 16 237.754 2
Hi High (pH 8-9.5) 2.57 4.49 -2.64 1 2 0 15 236.746 2

Analogs

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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) 2.57 5.71 -38.01 2 2 1 20 237.754 2
Hi High (pH 8-9.5) 2.57 6.63 -30.5 2 2 1 16 237.754 2
Hi High (pH 8-9.5) 2.57 4.41 -3.1 1 2 0 15 236.746 2

Analogs

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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) 2.75 5.66 -41.42 2 2 1 20 282.205 2
Hi High (pH 8-9.5) 2.75 6.97 -33.78 2 2 1 16 282.205 2
Hi High (pH 8-9.5) 2.75 4.56 -1.76 1 2 0 15 281.197 2

Analogs

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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) 2.75 5.86 -41.06 2 2 1 20 282.205 2
Hi High (pH 8-9.5) 2.75 6.78 -35.4 2 2 1 16 282.205 2
Hi High (pH 8-9.5) 2.75 4.56 -2.11 1 2 0 15 281.197 2

Analogs

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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) 2.72 5.85 -38.28 2 2 1 20 282.205 2
Hi High (pH 8-9.5) 2.72 6.96 -33.06 2 2 1 16 282.205 2
Hi High (pH 8-9.5) 2.72 4.72 -2.22 1 2 0 15 281.197 2

Analogs

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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) 2.72 5.85 -38.27 2 2 1 20 282.205 2
Hi High (pH 8-9.5) 2.72 6.77 -34.27 2 2 1 16 282.205 2
Hi High (pH 8-9.5) 2.72 4.55 -2.18 1 2 0 15 281.197 2

Analogs

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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) 2.70 5.56 -38.45 2 2 1 20 282.205 2
Hi High (pH 8-9.5) 2.70 7 -28.66 2 2 1 16 282.205 2
Hi High (pH 8-9.5) 2.70 4.56 -2.6 1 2 0 15 281.197 2

Analogs

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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) 2.70 5.78 -37.97 2 2 1 20 282.205 2
Hi High (pH 8-9.5) 2.70 6.69 -30.47 2 2 1 16 282.205 2
Hi High (pH 8-9.5) 2.70 4.48 -3.05 1 2 0 15 281.197 2

Analogs

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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) 2.10 5.1 -42.23 2 2 1 20 221.299 2
Hi High (pH 8-9.5) 2.10 6.42 -34.67 2 2 1 16 221.299 2
Hi High (pH 8-9.5) 2.10 4.01 -2.31 1 2 0 15 220.291 2

Analogs

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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) 2.10 5.31 -41.86 2 2 1 20 221.299 2
Hi High (pH 8-9.5) 2.10 6.23 -36.32 2 2 1 16 221.299 2
Hi High (pH 8-9.5) 2.10 4.01 -2.69 1 2 0 15 220.291 2

Analogs

43967509
43967509
43967510
43967510
43967600
43967600
43967602
43967602
43967658
43967658

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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) 2.38 5.71 -37.12 2 2 1 20 217.336 2
Hi High (pH 8-9.5) 2.38 7.03 -30.69 2 2 1 16 217.336 2
Hi High (pH 8-9.5) 2.38 4.6 -1.97 1 2 0 15 216.328 2

Analogs

43967658
43967658
43967660
43967660
43967752
43967752
43967754
43967754

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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) 2.38 5.92 -36.74 2 2 1 20 217.336 2
Hi High (pH 8-9.5) 2.38 6.84 -32.2 2 2 1 16 217.336 2
Hi High (pH 8-9.5) 2.38 4.62 -2.28 1 2 0 15 216.328 2

Analogs

43970004
43970004
43970006
43970006

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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) 2.36 5.7 -37.1 2 2 1 20 217.336 2
Hi High (pH 8-9.5) 2.36 7.02 -30.74 2 2 1 16 217.336 2
Hi High (pH 8-9.5) 2.36 4.59 -1.95 1 2 0 15 216.328 2

Analogs

43970004
43970004
43970006
43970006

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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) 2.36 5.91 -36.75 2 2 1 20 217.336 2
Hi High (pH 8-9.5) 2.36 6.83 -32.32 2 2 1 16 217.336 2
Hi High (pH 8-9.5) 2.36 4.61 -2.3 1 2 0 15 216.328 2

Analogs

39348492
39348492
39348493
39348493

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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) 2.34 5.6 -37.55 2 2 1 20 217.336 2
Hi High (pH 8-9.5) 2.34 7.03 -31.57 2 2 1 16 217.336 2
Hi High (pH 8-9.5) 2.34 4.59 -2.15 1 2 0 15 216.328 2

Analogs

39348492
39348492
39348493
39348493

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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) 2.34 5.76 -36.96 2 2 1 20 217.336 2
Hi High (pH 8-9.5) 2.34 6.67 -32.94 2 2 1 16 217.336 2
Hi High (pH 8-9.5) 2.34 4.45 -2.29 1 2 0 15 216.328 2

Analogs

43967547
43967547
43967548
43967548
43969944
43969944
43982592
43982592
43982596
43982596

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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) 1.99 4.34 -39.8 2 3 1 29 233.335 3
Hi High (pH 8-9.5) 1.99 5.64 -33.34 2 3 1 26 233.335 3
Hi High (pH 8-9.5) 1.99 3.24 -3.24 1 3 0 24 232.327 3

Analogs

43967547
43967547
43967548
43967548
43969944
43969944
43982592
43982592
43982596
43982596

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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) 1.99 4.54 -39.41 2 3 1 29 233.335 3
Hi High (pH 8-9.5) 1.99 5.46 -34.82 2 3 1 26 233.335 3
Hi High (pH 8-9.5) 1.99 3.23 -3.49 1 3 0 24 232.327 3

Analogs

43967557
43967557
43967559
43967559
43969693
43969693
43969695
43969695
43972100
43972100

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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) 1.97 4.33 -39.13 2 3 1 29 233.335 3
Hi High (pH 8-9.5) 1.97 5.64 -31.96 2 3 1 26 233.335 3
Hi High (pH 8-9.5) 1.97 3.23 -3.34 1 3 0 24 232.327 3

Analogs

43967557
43967557
43967559
43967559
43969693
43969693
43969695
43969695
43972100
43972100

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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) 1.97 4.53 -38.8 2 3 1 29 233.335 3
Hi High (pH 8-9.5) 1.97 5.45 -33.72 2 3 1 26 233.335 3
Hi High (pH 8-9.5) 1.97 3.23 -3.92 1 3 0 24 232.327 3

Analogs

43967507
43967507
43967508
43967508
43967654
43967654
43967656
43967656
43967658
43967658

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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) 1.94 5.04 -37 2 2 1 20 203.309 2
Hi High (pH 8-9.5) 1.94 6.35 -30.71 2 2 1 16 203.309 2
Hi High (pH 8-9.5) 1.94 3.93 -1.95 1 2 0 15 202.301 2

Analogs

43967507
43967507
43967508
43967508
43967654
43967654
43967656
43967656
43967658
43967658

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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) 1.94 5.24 -36.7 2 2 1 20 203.309 2
Hi High (pH 8-9.5) 1.94 6.16 -32.22 2 2 1 16 203.309 2
Hi High (pH 8-9.5) 1.94 3.94 -2.32 1 2 0 15 202.301 2

Analogs

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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) 2.08 5.31 -39.17 2 2 1 20 221.299 2
Hi High (pH 8-9.5) 2.08 6.42 -33.98 2 2 1 16 221.299 2
Hi High (pH 8-9.5) 2.08 4.18 -3.04 1 2 0 15 220.291 2

Analogs

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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) 2.08 5.31 -39.14 2 2 1 20 221.299 2
Hi High (pH 8-9.5) 2.08 6.23 -35.13 2 2 1 16 221.299 2
Hi High (pH 8-9.5) 2.08 4.01 -2.9 1 2 0 15 220.291 2

Analogs

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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) 2.05 5.17 -39.57 2 2 1 20 221.299 2
Hi High (pH 8-9.5) 2.05 6.59 -29.22 2 2 1 16 221.299 2
Hi High (pH 8-9.5) 2.05 4.17 -3.39 1 2 0 15 220.291 2

Analogs

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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) 2.05 5.35 -39.1 2 2 1 20 221.299 2
Hi High (pH 8-9.5) 2.05 6.27 -31 2 2 1 16 221.299 2
Hi High (pH 8-9.5) 2.05 4.06 -4 1 2 0 15 220.291 2

Parameters Provided:

ring.id = 170326
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 = 170326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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