UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropylethyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(1S)-1-cyclopropylethyl]-N'-[…

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) 0.85 2.7 -47.12 2 4 1 51 261.411 6 ↓
Mid Mid (pH 6-8) 0.85 1.45 -58.99 2 4 1 54 261.411 6 ↓
Mid Mid (pH 6-8) 0.85 3.86 -141.83 3 4 2 55 262.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(1R)-1-cyclopropylethyl]-N'-[…

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) 0.85 2.81 -46.79 2 4 1 51 261.411 6 ↓
Mid Mid (pH 6-8) 0.85 1.49 -59.03 2 4 1 54 261.411 6 ↓
Mid Mid (pH 6-8) 0.85 3.95 -140.21 3 4 2 55 262.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropylethyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-ethane-1,2-diamine N-[(1S)-1-cyclopropylethyl]-N'-[…

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) 0.85 1.51 -51.59 2 4 1 54 261.411 6 ↓
Hi High (pH 8-9.5) 0.85 0.31 -10.46 1 4 0 49 260.403 6 ↓
Lo Low (pH 4.5-6) 0.85 3.99 -137.97 3 4 2 55 262.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-ethane-1,2-diamine N-[(1R)-1-cyclopropylethyl]-N'-[…

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) 0.85 1.51 -51.5 2 4 1 54 261.411 6 ↓
Hi High (pH 8-9.5) 0.85 0.36 -10.53 1 4 0 49 260.403 6 ↓
Lo Low (pH 4.5-6) 0.85 3.99 -137.89 3 4 2 55 262.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-(cyclopropylmethyl)-N'-[(3R)-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) 0.52 2.39 -48.59 2 4 1 51 247.384 6 ↓
Mid Mid (pH 6-8) 0.52 1.22 -58.82 2 4 1 54 247.384 6 ↓
Mid Mid (pH 6-8) 0.52 3.55 -142.64 3 4 2 55 248.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-(cyclopropylmethyl)-N'-[(3S)-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) 0.52 2.41 -49.84 2 4 1 51 247.384 6 ↓
Mid Mid (pH 6-8) 0.52 1.22 -58.78 2 4 1 54 247.384 6 ↓
Mid Mid (pH 6-8) 0.52 3.56 -142.76 3 4 2 55 248.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-ethane-1,2-diamine N-(cyclopropylmethyl)-N'-[(3R)-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) 1.40 3.82 -47.85 2 4 1 51 275.438 8 ↓
Mid Mid (pH 6-8) 1.40 4.98 -143.36 3 4 2 55 276.446 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-ethane-1,2-diamine N-(cyclopropylmethyl)-N'-[(3S)-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) 1.40 3.85 -49.44 2 4 1 51 275.438 8 ↓
Mid Mid (pH 6-8) 1.40 4.99 -145.64 3 4 2 55 276.446 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropylethyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)ethane-1,2-diamine N-[(1S)-1-cyclopropylethyl]-N'-[…

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) 0.83 0.38 -11.24 1 5 0 59 304.456 9 ↓
Mid Mid (pH 6-8) 0.83 2.47 -46.68 2 5 1 60 305.464 9 ↓
Mid Mid (pH 6-8) 0.83 1.55 -61.01 2 5 1 63 305.464 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)ethane-1,2-diamine N-[(1R)-1-cyclopropylethyl]-N'-[…

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) 0.83 0.41 -11.21 1 5 0 59 304.456 9 ↓
Mid Mid (pH 6-8) 0.83 2.25 -44.61 2 5 1 60 305.464 9 ↓
Mid Mid (pH 6-8) 0.83 1.59 -59.73 2 5 1 63 305.464 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-ethane-1,2-diamine N-(cyclopropylmethyl)-N'-[(3R)-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) 1.19 3.27 -46.34 2 4 1 51 275.438 7 ↓
Hi High (pH 8-9.5) 1.19 1.32 -10.13 1 4 0 49 274.43 7 ↓
Mid Mid (pH 6-8) 1.19 4.43 -142.73 3 4 2 55 276.446 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-ethane-1,2-diamine N-(cyclopropylmethyl)-N'-[(3S)-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) 1.19 3.02 -47.98 2 4 1 51 275.438 7 ↓
Hi High (pH 8-9.5) 1.19 1.11 -10.68 1 4 0 49 274.43 7 ↓
Mid Mid (pH 6-8) 1.19 4.17 -143.74 3 4 2 55 276.446 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-ethane-1,2-diamine N-(cyclopropylmethyl)-N'-[(3R)-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) 0.89 3.08 -47.23 2 4 1 51 261.411 7 ↓
Hi High (pH 8-9.5) 0.89 0.96 -10.22 1 4 0 49 260.403 7 ↓
Mid Mid (pH 6-8) 0.89 4.24 -141.56 3 4 2 55 262.419 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-ethane-1,2-diamine N-(cyclopropylmethyl)-N'-[(3S)-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) 0.89 3.11 -48.6 2 4 1 51 261.411 7 ↓
Hi High (pH 8-9.5) 0.89 0.71 -10.83 1 4 0 49 260.403 7 ↓
Mid Mid (pH 6-8) 0.89 4.24 -143.05 3 4 2 55 262.419 7 ↓

Parameters Provided:

ring.id = 55029
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 = 55029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55029&filter.purchasability=annotated

Embed Link to Results