UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2R)-2-(2-phenylanilino)cyclohexanecarbonitrile (1S,2R)-2-(2-phenylanilino)cyclo…

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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) 5.76 10.54 -8.24 1 2 0 36 276.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(2-phenylanilino)cyclohexanecarbonitrile (1S,2S)-2-(2-phenylanilino)cyclo…

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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) 5.76 10.88 -7.04 1 2 0 36 276.383 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(2-phenylanilino)cyclohexanecarbonitrile (1R,2R)-2-(2-phenylanilino)cyclo…

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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) 5.76 10.88 -7.91 1 2 0 36 276.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(2-phenylanilino)cyclohexanecarbonitrile (1R,2S)-2-(2-phenylanilino)cyclo…

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) 5.76 10.54 -9.03 1 2 0 36 276.383 3 ↓

Analogs

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Popular Name: N-[(1S,3R)-3-methoxycyclohexyl]-2-phenyl-aniline N-[(1S,3R)-3-methoxycyclohexyl]-…

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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) 5.35 9.55 -3.86 1 2 0 21 281.399 4 ↓

Analogs

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Popular Name: N-[(1S,3S)-3-methoxycyclohexyl]-2-phenyl-aniline N-[(1S,3S)-3-methoxycyclohexyl]-…

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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) 5.35 9.86 -3.62 1 2 0 21 281.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3R)-3-methoxycyclohexyl]-2-phenyl-aniline N-[(1R,3R)-3-methoxycyclohexyl]-…

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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) 5.35 9.8 -3.68 1 2 0 21 281.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3S)-3-methoxycyclohexyl]-2-phenyl-aniline N-[(1R,3S)-3-methoxycyclohexyl]-…

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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) 5.35 9.55 -3.89 1 2 0 21 281.399 4 ↓

Analogs

37874516
37874516
37874517
37874517
37874518
37874518
37874519
37874519

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-methoxycyclohexyl]-2-phenyl-aniline N-[(1S,2R)-2-methoxycyclohexyl]-…

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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) 5.58 9.9 -4.09 1 2 0 21 281.399 4 ↓

Analogs

37874516
37874516
37874517
37874517
37874518
37874518
37874519
37874519

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-methoxycyclohexyl]-2-phenyl-aniline N-[(1S,2S)-2-methoxycyclohexyl]-…

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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) 5.58 9.59 -3.86 1 2 0 21 281.399 4 ↓

Analogs

37874516
37874516
37874517
37874517
37874518
37874518
37874519
37874519

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-2-methoxycyclohexyl]-2-phenyl-aniline N-[(1R,2R)-2-methoxycyclohexyl]-…

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) 5.58 9.59 -4.11 1 2 0 21 281.399 4 ↓

Analogs

37874516
37874516
37874517
37874517
37874518
37874518
37874519
37874519

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-methoxycyclohexyl]-2-phenyl-aniline N-[(1R,2S)-2-methoxycyclohexyl]-…

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) 5.58 9.84 -4.39 1 2 0 21 281.399 4 ↓

Parameters Provided:

ring.id = 156139
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 = 156139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=156139&filter.purchasability=annotated

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