UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 0.55 4.9 -37.96 2 5 1 56 253.322 4 ↓
Lo Low (pH 4.5-6) 0.55 6.27 -121.48 3 5 2 60 254.33 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-furylmethyl)-3-methyl-1,4-diazepane (3R)-1-(2-furylmethyl)-3-methyl-…

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) 1.25 4.31 -31.62 2 3 1 30 195.286 2 ↓
Lo Low (pH 4.5-6) 1.25 5.47 -107.05 3 3 2 34 196.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2-furylmethyl)-3-methyl-1,4-diazepane (3S)-1-(2-furylmethyl)-3-methyl-…

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) 1.25 3.96 -33.52 2 3 1 30 195.286 2 ↓
Lo Low (pH 4.5-6) 1.25 5.26 -107.48 3 3 2 34 196.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furylmethyl)-3,3-dimethyl-1,4-diazepane 1-(2-furylmethyl)-3,3-dimethyl-1…

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) 1.73 4.87 -33.4 2 3 1 30 209.313 2 ↓
Lo Low (pH 4.5-6) 1.73 5.97 -104.39 3 3 2 34 210.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-furylmethyl)-3-isopropyl-1,4-diazepane (3R)-1-(2-furylmethyl)-3-isoprop…

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) 2.02 6.02 -32.17 2 3 1 30 223.34 3 ↓
Lo Low (pH 4.5-6) 2.02 6.95 -108.42 3 3 2 34 224.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2-furylmethyl)-3-isopropyl-1,4-diazepane (3S)-1-(2-furylmethyl)-3-isoprop…

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) 2.02 5.6 -34.3 2 3 1 30 223.34 3 ↓
Lo Low (pH 4.5-6) 2.02 6.79 -108.92 3 3 2 34 224.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methanamine N-methyl-1-[2-[(4-methyl-1,4-dia…

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) 0.65 5.84 -91.03 3 4 2 37 239.363 4 ↓
Hi High (pH 8-9.5) 0.65 5.06 -105.85 3 4 2 37 239.363 4 ↓
Lo Low (pH 4.5-6) 0.65 7.24 -200.31 4 4 3 39 240.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methyl]ethanamine N-[[2-[(4-methyl-1,4-diazepan-1-…

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) 1.02 6.68 -90.12 3 4 2 37 253.39 5 ↓
Hi High (pH 8-9.5) 1.02 5.93 -106.12 3 4 2 37 253.39 5 ↓
Lo Low (pH 4.5-6) 1.02 8.1 -200.65 4 4 3 39 254.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methyl]propan-1-amine N-[[2-[(4-methyl-1,4-diazepan-1-…

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) 1.53 7.44 -91.57 3 4 2 37 267.417 6 ↓
Hi High (pH 8-9.5) 1.53 6.68 -108.14 3 4 2 37 267.417 6 ↓
Lo Low (pH 4.5-6) 1.53 8.85 -203.84 4 4 3 39 268.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methyl]propan-2-amine N-[[2-[(4-methyl-1,4-diazepan-1-…

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) 1.32 7.19 -89.73 3 4 2 37 267.417 5 ↓
Hi High (pH 8-9.5) 1.32 6.45 -104.2 3 4 2 37 267.417 5 ↓
Lo Low (pH 4.5-6) 1.32 8.63 -199.64 4 4 3 39 268.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methyl]propan-2-amine 2-methyl-N-[[2-[(4-methyl-1,4-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) 1.83 7.6 -88.3 3 4 2 37 281.444 5 ↓
Hi High (pH 8-9.5) 1.83 6.88 -103.6 3 4 2 37 281.444 5 ↓
Lo Low (pH 4.5-6) 1.83 9.04 -200.71 4 4 3 39 282.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methyl]propan-1-amine 2-methyl-N-[[2-[(4-methyl-1,4-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) 1.77 7.41 -90.18 3 4 2 37 281.444 6 ↓
Hi High (pH 8-9.5) 1.77 7.36 -108.6 3 4 2 37 281.444 6 ↓
Lo Low (pH 4.5-6) 1.77 9.54 -204.44 4 4 3 39 282.452 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-methyl-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methanamine [2-methyl-5-[(4-methyl-1,4-diaze…

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) 0.49 3.79 -87.57 4 4 2 48 239.363 3 ↓
Hi High (pH 8-9.5) 0.49 3.54 -94.57 4 4 2 48 239.363 3 ↓
Hi High (pH 8-9.5) 0.49 3.12 -32.46 3 4 1 47 238.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methanamine [2-[(4-methyl-1,4-diazepan-1-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) 0.27 3.47 -102.23 4 4 2 48 225.336 3 ↓
Hi High (pH 8-9.5) 0.27 2.6 -30.63 3 4 1 47 224.328 3 ↓
Hi High (pH 8-9.5) 0.27 3.02 -110.72 4 4 2 48 225.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-furyl]methanamine [5-[(4-methyl-1,4-diazepan-1-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) 0.27 3.24 -85.08 4 4 2 48 225.336 3 ↓
Hi High (pH 8-9.5) 0.27 3.05 -92.88 4 4 2 48 225.336 3 ↓
Hi High (pH 8-9.5) 0.27 2.65 -33.19 3 4 1 47 224.328 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-furylmethyl)-3-isobutyl-1,4-diazepane (3R)-1-(2-furylmethyl)-3-isobuty…

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) 2.56 6.4 -32.58 2 3 1 30 237.367 4 ↓
Lo Low (pH 4.5-6) 2.56 7.55 -112.31 3 3 2 34 238.375 4 ↓
Lo Low (pH 4.5-6) 2.56 5.73 -37.65 2 3 1 33 237.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2-furylmethyl)-3-isobutyl-1,4-diazepane (3S)-1-(2-furylmethyl)-3-isobuty…

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) 2.56 6.25 -34.72 2 3 1 30 237.367 4 ↓
Lo Low (pH 4.5-6) 2.56 5.5 -39.07 2 3 1 33 237.367 4 ↓
Lo Low (pH 4.5-6) 2.56 7.42 -113.16 3 3 2 34 238.375 4 ↓

Parameters Provided:

ring.id = 123898
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 = 123898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=123898&filter.purchasability=annotated

Embed Link to Results