UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42902497
42902497
42902500
42902500
42902503
42902503
42902507
42902507
42902509
42902509

Draw Identity 99% 90% 80% 70%

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

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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) 1.78 8.98 -105.36 4 2 2 32 282.431 6 ↓
Hi High (pH 8-9.5) 1.78 6.48 -2.54 2 2 0 29 280.415 6 ↓
Hi High (pH 8-9.5) 1.78 6.8 -41.91 3 2 1 31 281.423 6 ↓

Analogs

42902497
42902497
42902500
42902500
42902503
42902503
42902507
42902507
42902509
42902509

Draw Identity 99% 90% 80% 70%

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

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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) 1.78 8.76 -114.68 4 2 2 32 282.431 6 ↓
Hi High (pH 8-9.5) 1.78 7.83 -1.19 2 2 0 29 280.415 6 ↓
Hi High (pH 8-9.5) 1.78 9.02 -36.45 3 2 1 31 281.423 6 ↓

Analogs

42902497
42902497
42902500
42902500
42902503
42902503
42902507
42902507
42902509
42902509

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N'-cyclopropyl-N'-methyl-1,2-diphenyl-ethane-1,2-diamine (1R,2S)-N'-cyclopropyl-N'-methyl…

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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) 1.40 9.54 -116.55 4 2 2 32 268.404 5 ↓
Hi High (pH 8-9.5) 1.40 6.01 -41.16 3 2 1 31 267.396 5 ↓
Hi High (pH 8-9.5) 1.40 6.61 -2.61 2 2 0 29 266.388 5 ↓

Analogs

42902497
42902497
42902500
42902500
42902503
42902503
42902507
42902507
42902509
42902509

Draw Identity 99% 90% 80% 70%

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

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) 1.40 8.63 -115.34 4 2 2 32 268.404 5 ↓
Hi High (pH 8-9.5) 1.40 7.51 -38.43 3 2 1 31 267.396 5 ↓
Hi High (pH 8-9.5) 1.40 7.37 -1.69 2 2 0 29 266.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2,3-diphenyl-propanoic (2R)-2-(cyclopropylamino)-2,3-di…

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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) 3.17 9.52 -30.76 2 3 0 57 281.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2,3-diphenyl-propanoic (2S)-2-(cyclopropylamino)-2,3-di…

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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) 3.17 10.19 -28.26 2 3 0 57 281.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2,3-diphenyl-propan-1-ol (2S)-2-(cyclopropylamino)-2,3-di…

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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) 3.29 7.44 -34.23 3 2 1 37 268.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2,3-diphenyl-propan-1-ol (2R)-2-(cyclopropylamino)-2,3-di…

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) 3.29 7.13 -40.24 3 2 1 37 268.38 6 ↓

Parameters Provided:

ring.id = 137964
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 = 137964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137964&filter.purchasability=annotated

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