UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-1,1-dioxo-N-propyl-thian-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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) 0.25 0.46 -49.92 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.25 2.11 -41.17 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.25 -0.21 -10.1 2 4 0 63 260.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-1,1-dioxo-N-propyl-thian-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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) 0.25 0.75 -43.4 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.25 0.2 -8.76 2 4 0 63 260.403 5 ↓
Mid Mid (pH 6-8) 0.25 2.31 -131.02 4 4 2 66 262.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-butyl-N-cyclopropyl-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-butyl-N-c…

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) 0.81 1.32 -45.08 3 4 1 65 275.438 6 ↓
Mid Mid (pH 6-8) 0.81 0.95 -9.21 2 4 0 63 274.43 6 ↓
Mid Mid (pH 6-8) 0.81 3.11 -132.87 4 4 2 66 276.446 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-butyl-N-cyclopropyl-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-butyl-N-c…

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) 0.81 1.53 -43.62 3 4 1 65 275.438 6 ↓
Mid Mid (pH 6-8) 0.81 0.98 -8.72 2 4 0 63 274.43 6 ↓
Mid Mid (pH 6-8) 0.81 3.08 -132.87 4 4 2 66 276.446 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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) -0.64 -0.31 -44.23 3 5 1 74 277.41 6 ↓
Hi High (pH 8-9.5) -0.64 -0.73 -9.6 2 5 0 73 276.402 6 ↓
Lo Low (pH 4.5-6) -0.64 1.01 -119.9 4 5 2 75 278.418 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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) -0.64 -0.89 -42.4 3 5 1 74 277.41 6 ↓
Hi High (pH 8-9.5) -0.64 -1.47 -10.75 2 5 0 73 276.402 6 ↓
Lo Low (pH 4.5-6) -0.64 0.73 -124.06 4 5 2 75 278.418 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-isobutyl-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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) 0.50 1.01 -50.8 3 4 1 65 275.438 5 ↓
Mid Mid (pH 6-8) 0.50 3.11 -128.5 4 4 2 66 276.446 5 ↓
Mid Mid (pH 6-8) 0.50 2.45 -41.87 3 4 1 65 275.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-isobutyl-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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) 0.50 1.19 -44.45 3 4 1 65 275.438 5 ↓
Mid Mid (pH 6-8) 0.50 0.87 -9.1 2 4 0 63 274.43 5 ↓
Mid Mid (pH 6-8) 0.50 2.95 -129.78 4 4 2 66 276.446 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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 2.83 -11.42 1 5 0 72 261.343 5 ↓
Mid Mid (pH 6-8) 0.56 3.41 -38.2 2 5 1 77 262.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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 3.02 -12.29 1 5 0 72 261.343 5 ↓
Mid Mid (pH 6-8) 0.56 3.57 -40.54 2 5 1 77 262.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[acetyl(cyclopropyl)amino]-1,1-dioxo-thiane-3-carboxylic (3S)-3-[acetyl(cyclopropyl)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) -2.80 3.25 -48.29 0 6 -1 95 274.318 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[acetyl(cyclopropyl)amino]-1,1-dioxo-thiane-3-carboxylic (3R)-3-[acetyl(cyclopropyl)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) -2.80 3.51 -49.26 0 6 -1 95 274.318 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[cyclopropyl(formyl)amino]-1,1-dioxo-thiane-3-carboxylic (3S)-3-[cyclopropyl(formyl)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) -2.78 3.08 -59.15 0 6 -1 95 260.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[cyclopropyl(formyl)amino]-1,1-dioxo-thiane-3-carboxylic (3R)-3-[cyclopropyl(formyl)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) -2.78 3.4 -48.21 0 6 -1 95 260.291 3 ↓

Parameters Provided:

ring.id = 287621
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 = 287621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=287621&filter.purchasability=annotated

Embed Link to Results