UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-2-(2H-tetrazol-5-yl)-3,4-dihydro-1H-isoquinoline 6,7-dimethoxy-2-(2H-tetrazol-5-y…

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) 0.69 5.51 -42.14 0 7 -1 74 260.277 3 ↓
Mid Mid (pH 6-8) 0.69 5.44 -9.82 1 7 0 76 261.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-(1-methyltetrazol-5-yl)-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) -1.09 6.23 -49.93 0 7 -1 87 258.261 2 ↓
Lo Low (pH 4.5-6) -1.09 4.2 -15.5 1 7 0 84 259.269 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-(1-methyltetrazol-5-yl)-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) -1.09 6.33 -50.74 0 7 -1 87 258.261 2 ↓
Lo Low (pH 4.5-6) -1.09 4.37 -15.51 1 7 0 84 259.269 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic (1R)-2-(1-methyltetrazol-5-yl)-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) 0.56 7.76 -54.03 0 7 -1 87 258.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic (1S)-2-(1-methyltetrazol-5-yl)-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) 0.56 7.96 -44.28 0 7 -1 87 258.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-amine 2-(1-methyltetrazol-5-yl)-3,4-di…

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) 0.57 5.16 -10.26 2 6 0 73 230.275 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3S)-2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3S)-2-(1-methyltetr…

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) 0.90 5.93 -50.62 2 6 1 63 259.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine N-methyl-1-[(3R)-2-(1-methyltetr…

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) 0.90 7.14 -45.42 2 6 1 63 259.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-(1-methyltetrazol-5-yl)-…

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) -0.08 4.05 -56.04 3 6 1 74 245.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2-(1-methyltetrazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3S)-2-(1-methyltetrazol-5-yl)-…

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) -0.08 5.26 -50.35 3 6 1 74 245.31 2 ↓

Parameters Provided:

ring.id = 286557
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 = 286557 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286557&filter.purchasability=annotated

Embed Link to Results