UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41157056
41157056
45301109
45301109
1729253
1729253
4340615
4340615

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Popular Name: 8-methyl-N-[(2S)-2-phenylpropyl]quinolin-5-amine 8-methyl-N-[(2S)-2-phenylpropyl]…

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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) 5.06 9.76 -7.29 1 2 0 25 276.383 4 ↓
Mid Mid (pH 6-8) 5.06 10.11 -30.4 2 2 1 26 277.391 4 ↓

Analogs

41157056
41157056
45301109
45301109
1729253
1729253
4340615
4340615

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-N-[(2R)-2-phenylpropyl]quinolin-5-amine 8-methyl-N-[(2R)-2-phenylpropyl]…

Find On: PubMed — Wikipedia — Google

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) 5.06 9.76 -7.28 1 2 0 25 276.383 4 ↓
Mid Mid (pH 6-8) 5.06 10.11 -30.36 2 2 1 26 277.391 4 ↓

Analogs

1729253
1729253

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-N-phenethyl-quinolin-5-amine 8-methyl-N-phenethyl-quinolin-5-…

Find On: PubMed — Wikipedia — Google

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) 4.26 9.2 -7.59 1 2 0 25 262.356 4 ↓
Mid Mid (pH 6-8) 4.26 9.55 -30.49 2 2 1 26 263.364 4 ↓

Analogs

13476435
13476435

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Popular Name: 8-chloro-N-[(2R)-2-phenylpropyl]quinolin-5-amine 8-chloro-N-[(2R)-2-phenylpropyl]…

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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) 5.29 9.53 -8.6 1 2 0 25 296.801 4 ↓

Analogs

13476435
13476435

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-N-[(2S)-2-phenylpropyl]quinolin-5-amine 8-chloro-N-[(2S)-2-phenylpropyl]…

Find On: PubMed — Wikipedia — Google

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) 5.29 9.53 -8.6 1 2 0 25 296.801 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-N-phenethyl-quinolin-5-amine 8-chloro-N-phenethyl-quinolin-5-…

Find On: PubMed — Wikipedia — Google

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) 4.49 8.97 -9 1 2 0 25 282.774 4 ↓

Parameters Provided:

ring.id = 147625
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 = 147625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147625&filter.purchasability=annotated

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