UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13013449
13013449
13013462
13013462
13013464
13013464

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Popular Name: (2S)-2-[[4-[C-methyl-N-[[(5R)-5-methyl4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]carbonimidoy (2S)-2-[[4-[C-methyl-N-[[(5R)-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) 1.50 6.56 -55.27 2 8 -1 128 462.573 7 ↓

Analogs

13013462
13013462
13013464
13013464
13013447
13013447

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Popular Name: (2S)-2-[[4-[C-methyl-N-[[(5S)-5-methyl4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]carbonimidoy (2S)-2-[[4-[C-methyl-N-[[(5S)-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) 1.50 6.56 -55.31 2 8 -1 128 462.573 7 ↓

Analogs

13013464
13013464
13013447
13013447
13013449
13013449

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Popular Name: (2S)-2-[[4-[N-[[(5R)-5-ethyl4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]-C-methyl-carbonimidoy (2S)-2-[[4-[N-[[(5R)-5-ethyl4,5,…

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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) 2.01 7.21 -55.24 2 8 -1 128 476.6 8 ↓

Analogs

13013447
13013447
13013449
13013449
13013462
13013462

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-[N-[[(5S)-5-ethyl4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]-C-methyl-carbonimidoy (2S)-2-[[4-[N-[[(5S)-5-ethyl4,5,…

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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) 2.01 7.21 -55.38 2 8 -1 128 476.6 8 ↓

Analogs

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Popular Name: (2S)-2-[[4-[C-methyl-N-(4,5,6,7-tetrahydrobenzothiophene-2-carbonylamino)carbonimidoyl]phenyl]sulfon (2S)-2-[[4-[C-methyl-N-(4,5,6,7-…

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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) 1.27 5.97 -55.36 2 8 -1 128 448.546 7 ↓

Analogs

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Popular Name: 2-[[4-[(Z)-C-methyl-N-[[(5R)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]carbonimidoy 2-[[4-[(Z)-C-methyl-N-[[(5R)-5-m…

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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) 1.72 6.98 -50.46 2 8 -1 128 448.546 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(Z)-C-methyl-N-[[(5S)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]amino]carbonimidoy 2-[[4-[(Z)-C-methyl-N-[[(5S)-5-m…

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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) 1.72 6.98 -50.43 2 8 -1 128 448.546 7 ↓

Parameters Provided:

ring.id = 113276
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 = 113276 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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