UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37809208
37809208
37809209
37809209
37809350
37809350
37809351
37809351
37809428
37809428

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopropyl-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-cyclopropyl-N-(2-hydroxye…

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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) 0.56 2.48 -10.45 2 4 0 53 260.337 4 ↓
Lo Low (pH 4.5-6) 0.56 3.63 -38.02 3 4 1 57 261.345 4 ↓

Analogs

37809208
37809208
37809209
37809209
37809350
37809350
37809351
37809351
37809428
37809428

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopropyl-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-cyclopropyl-N-(2-hydroxye…

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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) 0.56 2.48 -10.89 2 4 0 53 260.337 4 ↓
Lo Low (pH 4.5-6) 0.56 3.93 -38.44 3 4 1 57 261.345 4 ↓

Analogs

37807008
37807008
37807009
37807009
37810297
37810297
37810298
37810298
42778940
42778940

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopropyl-N-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-cyclopropyl-N-ethyl-1,2,3…

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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) 1.57 5.65 -7.69 1 3 0 32 244.338 3 ↓
Lo Low (pH 4.5-6) 1.57 6.98 -38.6 2 3 1 37 245.346 3 ↓

Analogs

37807008
37807008
37807009
37807009
37810297
37810297
37810298
37810298
42778940
42778940

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopropyl-N-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-cyclopropyl-N-ethyl-1,2,3…

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) 1.57 5.66 -7.18 1 3 0 32 244.338 3 ↓
Lo Low (pH 4.5-6) 1.57 6.81 -38.23 2 3 1 37 245.346 3 ↓

Analogs

37807008
37807008
37807009
37807009
37810297
37810297
37810298
37810298
42778940
42778940

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopropyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-cyclopropyl-N-methyl-1,2,…

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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) 1.19 4.86 -8.49 1 3 0 32 230.311 2 ↓
Lo Low (pH 4.5-6) 1.19 6.07 -38.12 2 3 1 37 231.319 2 ↓

Analogs

37807008
37807008
37807009
37807009
37810297
37810297
37810298
37810298
42778940
42778940

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopropyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-cyclopropyl-N-methyl-1,2,…

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) 1.19 4.9 -8 1 3 0 32 230.311 2 ↓
Lo Low (pH 4.5-6) 1.19 6.09 -38.6 2 3 1 37 231.319 2 ↓

Analogs

37806698
37806698
37806699
37806699
37807008
37807008
37807009
37807009
37810297
37810297

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopropyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-cyclopropyl-N-propyl-1,2,…

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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) 2.07 6.49 -7.05 1 3 0 32 258.365 4 ↓
Lo Low (pH 4.5-6) 2.07 7.83 -37.85 2 3 1 37 259.373 4 ↓

Analogs

37807008
37807008
37807009
37807009
37810297
37810297
37810298
37810298
42778940
42778940

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopropyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-cyclopropyl-N-propyl-1,2,…

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) 2.07 6.49 -6.41 1 3 0 32 258.365 4 ↓
Lo Low (pH 4.5-6) 2.07 7.82 -38.49 2 3 1 37 259.373 4 ↓

Analogs

36136837
36136837
36136834
36136834
36200091
36200091

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclopropyl-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3S)-N-cyclopropyl-N-(2-methoxye…

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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) 1.18 5.28 -9.13 1 4 0 42 274.364 5 ↓
Lo Low (pH 4.5-6) 1.18 6.39 -37.82 2 4 1 46 275.372 5 ↓

Analogs

36136837
36136837
36136834
36136834
36200091
36200091

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclopropyl-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (3R)-N-cyclopropyl-N-(2-methoxye…

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) 1.18 5.36 -8.04 1 4 0 42 274.364 5 ↓
Lo Low (pH 4.5-6) 1.18 6.77 -37.48 2 4 1 46 275.372 5 ↓

Parameters Provided:

ring.id = 65976
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 = 65976 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65976&filter.purchasability=annotated

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