UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N1-cyclopropyl-N2,3-dimethyl-N2-(4-pyridylmethyl)butane-1,2-diamine (2S)-N1-cyclopropyl-N2,3-dimethy…

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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) 1.71 5.84 -37.73 2 3 1 33 248.394 7 ↓
Hi High (pH 8-9.5) 1.71 6.3 -37.26 2 3 1 29 248.394 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N1-cyclopropyl-N2,3-dimethyl-N2-(4-pyridylmethyl)butane-1,2-diamine (2R)-N1-cyclopropyl-N2,3-dimethy…

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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) 1.71 5.87 -37.83 2 3 1 33 248.394 7 ↓
Hi High (pH 8-9.5) 1.71 7.83 -35.37 2 3 1 29 248.394 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N1-cyclopropyl-N2-methyl-N2-(4-pyridylmethyl)propane-1,2-diamine (2S)-N1-cyclopropyl-N2-methyl-N2…

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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) 0.93 4.83 -39 2 3 1 33 220.34 6 ↓
Hi High (pH 8-9.5) 0.93 5.39 -37.86 2 3 1 29 220.34 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N1-cyclopropyl-N2-methyl-N2-(4-pyridylmethyl)propane-1,2-diamine (2R)-N1-cyclopropyl-N2-methyl-N2…

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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) 0.93 4.77 -36.84 2 3 1 33 220.34 6 ↓
Hi High (pH 8-9.5) 0.93 5.54 -37.03 2 3 1 29 220.34 6 ↓

Analogs

43894185
43894185
43894187
43894187
43894189
43894189
43894191
43894191
43968941
43968941

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N1-cyclopropyl-N2-methyl-N2-(4-pyridylmethyl)butane-1,2-diamine (2S)-N1-cyclopropyl-N2-methyl-N2…

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) 1.47 5.5 -37 2 3 1 33 234.367 7 ↓
Hi High (pH 8-9.5) 1.47 5.95 -37.79 2 3 1 29 234.367 7 ↓

Analogs

43894185
43894185
43894187
43894187
43894189
43894189
43894191
43894191
43968941
43968941

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N1-cyclopropyl-N2-methyl-N2-(4-pyridylmethyl)butane-1,2-diamine (2R)-N1-cyclopropyl-N2-methyl-N2…

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) 1.47 5.17 -39.21 2 3 1 33 234.367 7 ↓
Hi High (pH 8-9.5) 1.47 7.35 -35.53 2 3 1 29 234.367 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N1-cyclopropyl-N2-ethyl-3-methyl-N2-(4-pyridylmethyl)butane-1,2-diamine (2R)-N1-cyclopropyl-N2-ethyl-3-m…

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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) 2.09 7.06 -42.09 2 3 1 33 262.421 8 ↓
Hi High (pH 8-9.5) 2.09 8.47 -33.84 2 3 1 29 262.421 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N1-cyclopropyl-N2-ethyl-3-methyl-N2-(4-pyridylmethyl)butane-1,2-diamine (2S)-N1-cyclopropyl-N2-ethyl-3-m…

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) 2.09 6.48 -41.21 2 3 1 33 262.421 8 ↓
Hi High (pH 8-9.5) 2.09 6.8 -35.89 2 3 1 29 262.421 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N1-cyclopropyl-N2-ethyl-N2-(4-pyridylmethyl)propane-1,2-diamine (2S)-N1-cyclopropyl-N2-ethyl-N2-…

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) 1.31 7.34 -119.56 3 3 2 34 235.375 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N1-cyclopropyl-N2-ethyl-N2-(4-pyridylmethyl)propane-1,2-diamine (2R)-N1-cyclopropyl-N2-ethyl-N2-…

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) 1.31 7.51 -118.14 3 3 2 34 235.375 7 ↓

Analogs

43894185
43894185
43894187
43894187
43894189
43894189
43894191
43894191
43968941
43968941

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N1-cyclopropyl-N2-ethyl-N2-(4-pyridylmethyl)butane-1,2-diamine (2S)-N1-cyclopropyl-N2-ethyl-N2-…

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) 1.84 7.85 -113.47 3 3 2 34 249.402 8 ↓

Analogs

43894185
43894185
43894187
43894187
43894189
43894189
43894191
43894191
43968941
43968941

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N1-cyclopropyl-N2-ethyl-N2-(4-pyridylmethyl)butane-1,2-diamine (2R)-N1-cyclopropyl-N2-ethyl-N2-…

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) 1.84 8.4 -116.55 3 3 2 34 249.402 8 ↓

Parameters Provided:

ring.id = 242727
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 = 242727 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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