UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36640161
36640161

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Popular Name: (2R)-1-(4-isopropylanilino)-3-(5-methyl-2,3-diphenyl-indol-1-yl)propan-2-ol (2R)-1-(4-isopropylanilino)-3-(5…

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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) 8.34 16.16 -9.07 2 3 0 37 474.648 8 ↓

Analogs

36640160
36640160

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Popular Name: (2S)-1-(4-isopropylanilino)-3-(5-methyl-2,3-diphenyl-indol-1-yl)propan-2-ol (2S)-1-(4-isopropylanilino)-3-(5…

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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) 8.34 15.98 -8.62 2 3 0 37 474.648 8 ↓

Analogs

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Popular Name: 1-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-isopropylanilino)-2-propanol 1-(5,7-dimethyl-2,3-diphenyl-1H-…

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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) 8.78 -0.16 -9.84 2 3 0 37 488.675 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-isopropylanilino)-2-propanol 1-(5,7-dimethyl-2,3-diphenyl-1H-…

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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) 8.78 -0.39 -8.9 2 3 0 37 488.675 8 ↓

Analogs

31702613
31702613

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Popular Name: 1-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-methoxyanilino)-2-propanol 1-(5,7-dimethyl-2,3-diphenyl-1H-…

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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) 7.32 -0.95 -11.66 2 4 0 46 476.62 8 ↓

Analogs

31702613
31702613

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Popular Name: 1-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-methoxyanilino)-2-propanol 1-(5,7-dimethyl-2,3-diphenyl-1H-…

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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) 7.32 -1.19 -10.9 2 4 0 46 476.62 8 ↓

Analogs

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Popular Name: 1-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-ethoxyanilino)-2-propanol 1-(5,7-dimethyl-2,3-diphenyl-1H-…

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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) 7.70 14.78 -10.7 2 4 0 46 490.647 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-3-(4-ethoxyanilino)-2-propanol 1-(5,7-dimethyl-2,3-diphenyl-1H-…

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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) 7.70 -0.94 -11.58 2 4 0 46 490.647 9 ↓

Parameters Provided:

ring.id = 105626
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 = 105626 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=105626&filter.purchasability=annotated

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