UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35498605
35498605

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Popular Name: (2S)-1-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-benzyloxy-propan-2-ol (2S)-1-[benzyl-[[1-[(4-fluorophe…

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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) 5.05 14.13 -45.7 2 4 1 39 459.585 12 ↓

Analogs

35498602
35498602

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Popular Name: (2R)-1-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-benzyloxy-propan-2-ol (2R)-1-[benzyl-[[1-[(4-fluorophe…

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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) 5.05 14.15 -50.19 2 4 1 39 459.585 12 ↓

Analogs

35498937
35498937

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Popular Name: (2S)-1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-benzyloxy-propan-2-ol (2S)-1-[benzyl-[[1-[(4-tert-buty…

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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) 6.60 16.83 -49 2 4 1 39 497.703 13 ↓

Analogs

35498935
35498935

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Popular Name: (2R)-1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-benzyloxy-propan-2-ol (2R)-1-[benzyl-[[1-[(4-tert-buty…

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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) 6.60 17.55 -46.27 2 4 1 39 497.703 13 ↓

Analogs

35499075
35499075

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Popular Name: (2S)-1-[benzyl-[[1-(o-tolylmethyl)pyrrol-2-yl]methyl]amino]-3-benzyloxy-propan-2-ol (2S)-1-[benzyl-[[1-(o-tolylmethy…

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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) 5.29 14.6 -40.9 2 4 1 39 455.622 12 ↓

Analogs

35499073
35499073

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Popular Name: (2R)-1-[benzyl-[[1-(o-tolylmethyl)pyrrol-2-yl]methyl]amino]-3-benzyloxy-propan-2-ol (2R)-1-[benzyl-[[1-(o-tolylmethy…

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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) 5.29 14.92 -45.59 2 4 1 39 455.622 12 ↓

Analogs

35499127
35499127

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Popular Name: (2S)-1-[benzyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-benzyloxy-propan-2-ol (2S)-1-[benzyl-[[1-[(3-fluorophe…

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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) 5.03 14.13 -46.81 2 4 1 39 459.585 12 ↓

Analogs

35499124
35499124

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Popular Name: (2R)-1-[benzyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-benzyloxy-propan-2-ol (2R)-1-[benzyl-[[1-[(3-fluorophe…

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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) 5.03 14.49 -53.24 2 4 1 39 459.585 12 ↓

Parameters Provided:

ring.id = 17737
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 = 17737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17737&filter.purchasability=annotated

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