UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45229393
45229393
5373022
5373022
5395619
5395619

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Popular Name: N-(cyclohexylmethyl)-8-methyl-quinolin-5-amine N-(cyclohexylmethyl)-8-methyl-qu…

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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) 4.74 8.81 -5.95 1 2 0 25 254.377 3 ↓
Mid Mid (pH 6-8) 4.74 9.16 -28.37 2 2 1 26 255.385 3 ↓

Analogs

8581115
8581115
1591906
1591906

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Popular Name: 8-chloro-N-(cyclohexylmethyl)quinolin-5-amine 8-chloro-N-(cyclohexylmethyl)qui…

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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) 4.97 8.58 -7.29 1 2 0 25 274.795 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-cyclohexylethyl]quinoline-5,8-diamine N5-[(1S)-1-cyclohexylethyl]quino…

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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) 4.78 6.45 -5.41 3 3 0 51 269.392 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-cyclohexylethyl]quinoline-5,8-diamine N5-[(1R)-1-cyclohexylethyl]quino…

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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) 4.78 6.42 -5.42 3 3 0 51 269.392 3 ↓

Analogs

21009794
21009794
21009796
21009796
21009798
21009798

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Popular Name: N-[(1S)-1-cyclohexylethyl]quinolin-5-amine N-[(1S)-1-cyclohexylethyl]quinol…

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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) 5.34 8.56 -6.12 1 2 0 25 254.377 3 ↓
Mid Mid (pH 6-8) 5.34 8.98 -28.7 2 2 1 26 255.385 3 ↓

Analogs

21009794
21009794
21009796
21009796
21009798
21009798

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Popular Name: N-[(1R)-1-cyclohexylethyl]quinolin-5-amine N-[(1R)-1-cyclohexylethyl]quinol…

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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) 5.34 8.56 -6.12 1 2 0 25 254.377 3 ↓
Mid Mid (pH 6-8) 5.34 8.98 -28.71 2 2 1 26 255.385 3 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-8-methyl-quinolin-5-amine N-[(1S)-1-cyclohexylethyl]-8-met…

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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) 5.74 9.21 -5.88 1 2 0 25 268.404 3 ↓
Mid Mid (pH 6-8) 5.74 9.56 -28.19 2 2 1 26 269.412 3 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-8-methyl-quinolin-5-amine N-[(1R)-1-cyclohexylethyl]-8-met…

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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) 5.74 9.18 -5.84 1 2 0 25 268.404 3 ↓
Mid Mid (pH 6-8) 5.74 9.53 -28.17 2 2 1 26 269.412 3 ↓

Analogs

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Popular Name: 8-chloro-N-[(1S)-1-cyclohexylethyl]quinolin-5-amine 8-chloro-N-[(1S)-1-cyclohexyleth…

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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) 5.97 8.98 -7.06 1 2 0 25 288.822 3 ↓

Analogs

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Popular Name: 8-chloro-N-[(1R)-1-cyclohexylethyl]quinolin-5-amine 8-chloro-N-[(1R)-1-cyclohexyleth…

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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) 5.97 8.94 -7.04 1 2 0 25 288.822 3 ↓

Parameters Provided:

ring.id = 147688
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 = 147688 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147688&filter.purchasability=annotated

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