UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23066734
23066734

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-cyclopropyl-N'-ethyl-1-(1-naphthyl)ethane-1,2-diamine (1R)-N'-cyclopropyl-N'-ethyl-1-(…

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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) 1.36 9 -33.23 3 2 1 30 255.385 5 ↓
Hi High (pH 8-9.5) 1.36 7.01 -43.35 3 2 1 31 255.385 5 ↓
Mid Mid (pH 6-8) 1.36 8.62 -129.44 4 2 2 32 256.393 5 ↓

Analogs

23066734
23066734

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopropyl-N'-ethyl-1-(1-naphthyl)ethane-1,2-diamine (1S)-N'-cyclopropyl-N'-ethyl-1-(…

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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) 1.36 8.68 -35.69 3 2 1 30 255.385 5 ↓
Hi High (pH 8-9.5) 1.36 6.95 -43.13 3 2 1 31 255.385 5 ↓
Mid Mid (pH 6-8) 1.36 9.02 -129.85 4 2 2 32 256.393 5 ↓

Analogs

23066734
23066734

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-cyclopropyl-N'-methyl-1-(1-naphthyl)ethane-1,2-diamine (1R)-N'-cyclopropyl-N'-methyl-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) 0.98 8.01 -36.74 3 2 1 30 241.358 4 ↓
Hi High (pH 8-9.5) 0.98 6.39 -42.79 3 2 1 31 241.358 4 ↓
Mid Mid (pH 6-8) 0.98 8.33 -130.63 4 2 2 32 242.366 4 ↓

Analogs

23066734
23066734

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopropyl-N'-methyl-1-(1-naphthyl)ethane-1,2-diamine (1S)-N'-cyclopropyl-N'-methyl-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) 0.98 7.98 -33.36 3 2 1 30 241.358 4 ↓
Hi High (pH 8-9.5) 0.98 6.28 -43.13 3 2 1 31 241.358 4 ↓
Mid Mid (pH 6-8) 0.98 8.39 -130.44 4 2 2 32 242.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-cyclopropyl-1-(1-naphthyl)-N'-propyl-ethane-1,2-diamine (1R)-N'-cyclopropyl-1-(1-naphthy…

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) 1.86 9.34 -37.23 3 2 1 30 269.412 6 ↓
Mid Mid (pH 6-8) 1.86 9.56 -128.5 4 2 2 32 270.42 6 ↓

Analogs

23066734
23066734

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopropyl-1-(1-naphthyl)-N'-propyl-ethane-1,2-diamine (1S)-N'-cyclopropyl-1-(1-naphthy…

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) 1.86 9.41 -32.91 3 2 1 30 269.412 6 ↓
Mid Mid (pH 6-8) 1.86 9.75 -132.19 4 2 2 32 270.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(cyclopropylamino)-1-(2-methoxy-1-naphthyl)ethanol (1S)-2-(cyclopropylamino)-1-(2-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) 2.44 6.37 -35.44 3 3 1 46 258.341 5 ↓
Hi High (pH 8-9.5) 2.44 5.08 -5.65 2 3 0 41 257.333 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(cyclopropylamino)-1-(2-methoxy-1-naphthyl)ethanol (1R)-2-(cyclopropylamino)-1-(2-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) 2.44 6.4 -35.43 3 3 1 46 258.341 5 ↓
Hi High (pH 8-9.5) 2.44 5.08 -6.03 2 3 0 41 257.333 5 ↓

Parameters Provided:

ring.id = 137957
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 = 137957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137957&filter.purchasability=annotated

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