UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-6-[3-(4-acetylpiperazin-1-yl)-3-oxo-propyl]-1-ethyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[ (4S)-6-[3-(4-acetylpiperazin-1-y…

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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) 2.75 10.74 -27.28 1 10 0 102 531.613 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-[3-(4-acetylpiperazin-1-yl)-3-oxo-propyl]-1-ethyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[ (4R)-6-[3-(4-acetylpiperazin-1-y…

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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) 2.75 10.75 -26.65 1 10 0 102 531.613 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-[3-(4-ethylpiperazin-1-yl)-3-oxo-propyl]-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[ (4S)-6-[3-(4-ethylpiperazin-1-yl…

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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) 3.39 9.31 -22.62 1 9 0 85 503.603 7 ↓
Mid Mid (pH 6-8) 3.39 11.51 -56.88 2 9 1 87 504.611 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-[3-(4-ethylpiperazin-1-yl)-3-oxo-propyl]-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[ (4R)-6-[3-(4-ethylpiperazin-1-yl…

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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) 3.39 9.38 -21.93 1 9 0 85 503.603 7 ↓
Mid Mid (pH 6-8) 3.39 11.58 -60.24 2 9 1 87 504.611 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-[3-(4-acetylpiperazin-1-yl)-3-oxo-propyl]-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo (4S)-6-[3-(4-acetylpiperazin-1-y…

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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) 2.37 9.84 -27.26 1 10 0 102 517.586 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-[3-(4-acetylpiperazin-1-yl)-3-oxo-propyl]-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo (4R)-6-[3-(4-acetylpiperazin-1-y…

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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) 2.37 9.93 -26.62 1 10 0 102 517.586 6 ↓

Analogs

35471945
35471945
35471947
35471947

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-allyl-6-[3-(4-ethylpiperazin-1-yl)-3-oxo-propyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3 (4S)-1-allyl-6-[3-(4-ethylpipera…

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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) 4.03 10.78 -21.61 1 9 0 85 529.641 9 ↓
Mid Mid (pH 6-8) 4.03 13.01 -59.43 2 9 1 87 530.649 9 ↓

Analogs

35471945
35471945
35471947
35471947

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-allyl-6-[3-(4-ethylpiperazin-1-yl)-3-oxo-propyl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3 (4R)-1-allyl-6-[3-(4-ethylpipera…

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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) 4.03 10.87 -21.18 1 9 0 85 529.641 9 ↓
Mid Mid (pH 6-8) 4.03 13.07 -60 2 9 1 87 530.649 9 ↓

Parameters Provided:

ring.id = 20435
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 = 20435 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=20435&filter.purchasability=annotated

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