UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[cyclopropylmethyl(ethyl)amino]isoquinoline-3-carboxylic 1-[cyclopropylmethyl(ethyl)amino…

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) 3.55 11.01 -30.85 1 4 0 58 270.332 5 ↓
Hi High (pH 8-9.5) 3.55 10.61 -61.08 0 4 -1 56 269.324 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[cyclopropylmethyl(ethyl)amino]-3-isoquinolyl]methanol [1-[cyclopropylmethyl(ethyl)amin…

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) 3.32 7.92 -23.32 2 3 1 38 257.357 5 ↓
Mid Mid (pH 6-8) 3.32 7.5 -6.94 1 3 0 36 256.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-isoquinolin-1-amine 3-(chloromethyl)-N-(cyclopropylm…

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) 4.55 11.24 -6.04 0 2 0 16 274.795 5 ↓
Mid Mid (pH 6-8) 4.55 11.65 -24.41 1 2 1 17 275.803 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-isoquinolin-1-amine 3-(aminomethyl)-N-(cyclopropylme…

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) 3.16 8 -42.42 3 3 1 44 256.373 5 ↓
Hi High (pH 8-9.5) 3.16 7.6 -5.29 2 3 0 42 255.365 5 ↓
Mid Mid (pH 6-8) 3.16 8.01 -22.18 3 3 1 43 256.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-ethyl-3-(ethylaminomethyl)isoquinolin-1-amine N-(cyclopropylmethyl)-N-ethyl-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) 3.91 10.73 -36.2 2 3 1 33 284.427 7 ↓
Hi High (pH 8-9.5) 3.91 9.36 -4.73 1 3 0 28 283.419 7 ↓
Mid Mid (pH 6-8) 3.91 9.77 -21.65 2 3 1 29 284.427 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine N-(cyclopropylmethyl)-N-ethyl-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) 3.54 9.87 -37.02 2 3 1 33 270.4 6 ↓
Hi High (pH 8-9.5) 3.54 8.43 -6.2 1 3 0 28 269.392 6 ↓
Mid Mid (pH 6-8) 3.54 8.84 -21.66 2 3 1 29 270.4 6 ↓

Parameters Provided:

ring.id = 325390
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 = 325390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325390&filter.purchasability=annotated

Embed Link to Results