UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12539405
12539405
12630157
12630157
12630159
12630159
54426189
54426189
9378164
9378164

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Popular Name: 4-(aminoBLAHyl)phenol 4-(aminoBLAHyl)phenol

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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) 1.70 6.01 -43.46 5 8 1 109 352.374 1 ↓
Mid Mid (pH 6-8) 1.70 5.51 -19.69 4 8 0 107 351.366 1 ↓

Analogs

12630157
12630157
12630159
12630159
54426189
54426189
12506441
12506441
12539403
12539403

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Popular Name: 4-(aminoBLAHyl)phenol 4-(aminoBLAHyl)phenol

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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) 1.70 6.03 -44.87 5 8 1 109 352.374 1 ↓

Analogs

12539408
12539408
9156261
9156261
9156262
9156262

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Popular Name: 3-(aminoBLAHyl)benzene-1,2-diol 3-(aminoBLAHyl)benzene-1,2-diol

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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) 1.42 5.15 -40.19 6 9 1 129 368.373 1 ↓
Hi High (pH 8-9.5) 1.42 5.18 -47.78 5 9 0 132 367.365 1 ↓
Hi High (pH 8-9.5) 1.42 4.68 -50.58 4 9 -1 130 366.357 1 ↓

Analogs

12539407
12539407
9156261
9156261
9156262
9156262

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Popular Name: 3-(aminoBLAHyl)benzene-1,2-diol 3-(aminoBLAHyl)benzene-1,2-diol

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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) 1.42 4.14 -47.96 6 9 1 129 368.373 1 ↓
Hi High (pH 8-9.5) 1.42 5.06 -50.84 5 9 0 132 367.365 1 ↓
Hi High (pH 8-9.5) 1.42 4.55 -53.44 4 9 -1 130 366.357 1 ↓

Analogs

12506441
12506441
12539403
12539403

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Popular Name: (4-isopropoxyphenyl)BLAHamine (4-isopropoxyphenyl)BLAHamine

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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) 2.98 9.73 -43.03 4 8 1 98 394.455 3 ↓
Mid Mid (pH 6-8) 2.98 9.22 -19.36 3 8 0 96 393.447 3 ↓

Analogs

12630167
12630167
12630169
12630169

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Popular Name: (3-ethoxyphenyl)BLAHamine (3-ethoxyphenyl)BLAHamine

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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 9.08 -41.76 4 8 1 98 380.428 3 ↓
Mid Mid (pH 6-8) 2.59 8.58 -18.25 3 8 0 96 379.42 3 ↓

Analogs

9835538
9835538
9835539
9835539

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Popular Name: (2-ethoxyphenyl)BLAHamine (2-ethoxyphenyl)BLAHamine

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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 9.31 -39.57 4 8 1 98 380.428 3 ↓
Mid Mid (pH 6-8) 2.57 8.81 -18.15 3 8 0 96 379.42 3 ↓

Analogs

9835538
9835538
9835539
9835539

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Popular Name: (2-ethoxyphenyl)BLAHamine (2-ethoxyphenyl)BLAHamine

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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 9.35 -39.59 4 8 1 98 380.428 3 ↓
Mid Mid (pH 6-8) 2.57 8.84 -18.55 3 8 0 96 379.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-isopropoxyphenyl)BLAHamine (2-isopropoxyphenyl)BLAHamine

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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) 2.93 9.85 -38.69 4 8 1 98 394.455 3 ↓
Mid Mid (pH 6-8) 2.93 9.39 -18.17 3 8 0 96 393.447 3 ↓

Analogs

12507680
12507680
12507763
12507763

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Popular Name: (4-methoxy-3,5-dimethyl-phenyl)BLAHamine (4-methoxy-3,5-dimethyl-phenyl)B…

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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) 2.99 9.59 -44.5 4 8 1 98 394.455 2 ↓
Mid Mid (pH 6-8) 2.99 9.08 -20.15 3 8 0 96 393.447 2 ↓

Parameters Provided:

ring.id = 106438
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 = 106438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=106438&filter.purchasability=annotated

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