UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-N'-cyclopropyl-N'-ethyl-1-(4-phenylphenyl)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) 1.99 9.92 -33.65 3 2 1 30 281.423 6 ↓
Mid Mid (pH 6-8) 1.99 10.01 -121.6 4 2 2 32 282.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopropyl-N'-ethyl-1-(4-phenylphenyl)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) 1.99 10.03 -35.12 3 2 1 30 281.423 6 ↓
Mid Mid (pH 6-8) 1.99 10.3 -124.15 4 2 2 32 282.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-cyclopropyl-N'-methyl-1-(4-phenylphenyl)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) 1.62 9.27 -34.54 3 2 1 30 267.396 5 ↓
Mid Mid (pH 6-8) 1.62 9.35 -121.08 4 2 2 32 268.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopropyl-N'-methyl-1-(4-phenylphenyl)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) 1.62 9.29 -36.66 3 2 1 30 267.396 5 ↓
Mid Mid (pH 6-8) 1.62 9.62 -126.16 4 2 2 32 268.404 5 ↓

Analogs

44119045
44119045
44126317
44126317
44126321
44126321
44127908
44127908
44127909
44127909

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Popular Name: (1S)-2-(cyclopropylamino)-1-(4-phenylphenyl)ethanol (1S)-2-(cyclopropylamino)-1-(4-p…

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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) 3.07 7.06 -40.25 3 2 1 37 254.353 5 ↓
Hi High (pH 8-9.5) 3.07 5.78 -4.83 2 2 0 32 253.345 5 ↓

Analogs

44126317
44126317
44126321
44126321
44127908
44127908
44127909
44127909
44129223
44129223

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(cyclopropylamino)-1-(4-phenylphenyl)ethanol (1R)-2-(cyclopropylamino)-1-(4-p…

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) 3.07 7.12 -40.21 3 2 1 37 254.353 5 ↓
Hi High (pH 8-9.5) 3.07 5.77 -4.96 2 2 0 32 253.345 5 ↓

Parameters Provided:

ring.id = 72845
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 = 72845 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=72845&filter.purchasability=annotated

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