UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-methyl-N4-[[(2S)-tetrahydrofuran-2-yl]methyl]pyridine-3,4-diamine N4-methyl-N4-[[(2S)-tetrahydrofu…

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) 0.75 4.25 -26.71 3 4 1 53 208.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-methyl-N4-[[(2R)-tetrahydrofuran-2-yl]methyl]pyridine-3,4-diamine N4-methyl-N4-[[(2R)-tetrahydrofu…

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) 0.75 3.84 -29.51 3 4 1 53 208.285 3 ↓

Analogs

14980373
14980373
14980376
14980376

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-2-pyridyl]methanol [4-[methyl-[[(2S)-tetrahydrofura…

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) 0.92 2.45 -28.02 2 4 1 47 223.296 4 ↓

Analogs

14980373
14980373
14980376
14980376

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-2-pyridyl]methanol [4-[methyl-[[(2R)-tetrahydrofura…

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) 0.92 2.38 -30.69 2 4 1 47 223.296 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]pyridin-4-amine 2-(chloromethyl)-N-methyl-N-[[(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) 2.16 6.2 -28.24 1 3 1 27 241.742 4 ↓
Hi High (pH 8-9.5) 2.16 5.76 -6.92 0 3 0 25 240.734 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]pyridin-4-amine 2-(chloromethyl)-N-methyl-N-[[(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) 2.16 6.14 -30.64 1 3 1 27 241.742 4 ↓
Hi High (pH 8-9.5) 2.16 5.7 -6.32 0 3 0 25 240.734 4 ↓

Analogs

36769302
36769302
36769303
36769303

Draw Identity 99% 90% 80% 70%

Popular Name: N4-ethyl-N4-[[(2S)-tetrahydrofuran-2-yl]methyl]pyridine-3,4-diamine N4-ethyl-N4-[[(2S)-tetrahydrofur…

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) 1.13 5.19 -26.48 3 4 1 53 222.312 4 ↓

Analogs

36769302
36769302
36769303
36769303

Draw Identity 99% 90% 80% 70%

Popular Name: N4-ethyl-N4-[[(2R)-tetrahydrofuran-2-yl]methyl]pyridine-3,4-diamine N4-ethyl-N4-[[(2R)-tetrahydrofur…

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) 1.13 4.78 -29.35 3 4 1 53 222.312 4 ↓

Analogs

14980373
14980373
14980376
14980376

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-2-pyridyl]methanol [4-[ethyl-[[(2S)-tetrahydrofuran…

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) 1.30 3.38 -27.75 2 4 1 47 237.323 5 ↓

Analogs

14980373
14980373
14980376
14980376

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-2-pyridyl]methanol [4-[ethyl-[[(2R)-tetrahydrofuran…

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) 1.30 3.31 -30.49 2 4 1 47 237.323 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]pyridin-4-amine 2-(chloromethyl)-N-ethyl-N-[[(2S…

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) 2.53 7.13 -27.92 1 3 1 27 255.769 5 ↓
Hi High (pH 8-9.5) 2.53 6.69 -6.5 0 3 0 25 254.761 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]pyridin-4-amine 2-(chloromethyl)-N-ethyl-N-[[(2R…

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) 2.53 7.06 -30.48 1 3 1 27 255.769 5 ↓
Hi High (pH 8-9.5) 2.53 6.63 -6.01 0 3 0 25 254.761 5 ↓

Parameters Provided:

ring.id = 19126
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 = 19126 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19126&filter.purchasability=annotated

Embed Link to Results