UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(7-amino-2,1,3-benzoxadiazol-4-yl)-N-methyl-piperidine-4-carboxamide 1-(7-amino-2,1,3-benzoxadiazol-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) 1.27 1.6 -18.76 3 7 0 97 275.312 2 ↓

Analogs

43066732
43066732
4006784
4006784

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Popular Name: 1-(7-nitro-2,1,3-benzoxadiazol-4-yl)piperidin-4-amine 1-(7-nitro-2,1,3-benzoxadiazol-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) 1.13 3.49 -59.23 3 8 1 116 264.265 2 ↓

Analogs

42446560
42446560

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Popular Name: 4-(4-ethyl-4-methyl-1-piperidyl)-2,1,3-benzoxadiazol-7-amine 4-(4-ethyl-4-methyl-1-piperidyl)…

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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) 3.28 4.78 -9.1 2 5 0 68 260.341 2 ↓

Analogs

42446560
42446560

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Popular Name: 4-(4,4-diethyl-1-piperidyl)-2,1,3-benzoxadiazol-7-amine 4-(4,4-diethyl-1-piperidyl)-2,1,…

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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) 3.62 5.26 -8.55 2 5 0 68 274.368 3 ↓

Analogs

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Popular Name: [1-(7-nitro-2,1,3-benzoxadiazol-4-yl)-4-piperidyl]methanol [1-(7-nitro-2,1,3-benzoxadiazol-…

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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) 2.01 3.57 -16.67 1 8 0 108 278.268 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(7-nitro-2,1,3-benzoxadiazol-4-yl)-4-piperidyl]ethanamine 2-[1-(7-nitro-2,1,3-benzoxadiazo…

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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) 1.90 4.86 -62.65 3 8 1 116 292.319 4 ↓

Analogs

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Popular Name: 2-[1-(4-amino-2,1,3-benzoxadiazol-7-yl)-4-piperidyl]acetamide 2-[1-(4-amino-2,1,3-benzoxadiazo…

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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) 1.35 0.81 -13.05 4 7 0 111 275.312 3 ↓

Analogs

42432184
42432184

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Popular Name: [(2R)-1-(4-amino-2,1,3-benzoxadiazol-7-yl)-2-piperidyl]methanol [(2R)-1-(4-amino-2,1,3-benzoxadi…

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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) 1.65 0.86 -10.63 3 6 0 88 248.286 2 ↓

Analogs

42432183
42432183

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Popular Name: [(2S)-1-(4-amino-2,1,3-benzoxadiazol-7-yl)-2-piperidyl]methanol [(2S)-1-(4-amino-2,1,3-benzoxadi…

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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) 1.65 0.78 -8.64 3 6 0 88 248.286 2 ↓

Analogs

61819269
61819269
62953287
62953287
62953416
62953416
799388
799388

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Popular Name: 4-(4-ethyl-1-piperidyl)-2,1,3-benzoxadiazol-7-amine 4-(4-ethyl-1-piperidyl)-2,1,3-be…

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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) 3.22 4.68 -8.52 2 5 0 68 246.314 2 ↓

Parameters Provided:

ring.id = 64428
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 = 64428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=64428&filter.purchasability=annotated

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