UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42470305
42470305
42470308
42470308
42470311
42470311
42470314
42470314

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Popular Name: (2S)-N-cyclopropyl-N',2-dimethyl-N'-(3-thienylmethyl)propane-1,3-diamine (2S)-N-cyclopropyl-N',2-dimethyl…

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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) 2.23 6.28 -36.12 2 2 1 20 239.408 7 ↓
Mid Mid (pH 6-8) 2.23 8.34 -101.52 3 2 2 21 240.416 7 ↓

Analogs

42470305
42470305
42470308
42470308
42470311
42470311
42470314
42470314

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-N',2-dimethyl-N'-(3-thienylmethyl)propane-1,3-diamine (2R)-N-cyclopropyl-N',2-dimethyl…

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) 2.23 6.22 -36.07 2 2 1 20 239.408 7 ↓
Mid Mid (pH 6-8) 2.23 8.29 -101.47 3 2 2 21 240.416 7 ↓

Analogs

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Popular Name: (2S)-N-[(5-bromo-3-thienyl)methyl]-N'-cyclopropyl-N,2-dimethyl-propane-1,3-diamine (2S)-N-[(5-bromo-3-thienyl)methy…

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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) 3.16 7.01 -36.82 2 2 1 20 318.304 7 ↓
Mid Mid (pH 6-8) 3.16 9.07 -105.71 3 2 2 21 319.312 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(5-bromo-3-thienyl)methyl]-N'-cyclopropyl-N,2-dimethyl-propane-1,3-diamine (2R)-N-[(5-bromo-3-thienyl)methy…

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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) 3.16 6.95 -36.88 2 2 1 20 318.304 7 ↓
Mid Mid (pH 6-8) 3.16 9.02 -105.55 3 2 2 21 319.312 7 ↓

Analogs

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Popular Name: (3S)-N3-[(5-bromo-3-thienyl)methyl]-N1-cyclopropyl-N3-methyl-butane-1,3-diamine (3S)-N3-[(5-bromo-3-thienyl)meth…

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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) 3.01 6.74 -35.3 2 2 1 20 318.304 7 ↓
Mid Mid (pH 6-8) 3.01 8.7 -107.35 3 2 2 21 319.312 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N3-[(5-bromo-3-thienyl)methyl]-N1-cyclopropyl-N3-methyl-butane-1,3-diamine (3R)-N3-[(5-bromo-3-thienyl)meth…

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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) 3.01 6.67 -36.63 2 2 1 20 318.304 7 ↓
Mid Mid (pH 6-8) 3.01 8.64 -109.5 3 2 2 21 319.312 7 ↓

Parameters Provided:

ring.id = 238058
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 = 238058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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