UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36163772
36163772
37841377
37841377
37841378
37841378

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Popular Name: N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]-1H-indole-3-carboxamide N-methyl-N-[(3R)-tetrahydrothiop…

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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) 1.70 6.9 -13.35 1 3 0 36 260.362 2 ↓

Analogs

37841377
37841377
37841378
37841378
36163769
36163769

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Popular Name: N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]-1H-indole-3-carboxamide N-methyl-N-[(3S)-tetrahydrothiop…

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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) 1.70 6.95 -14.21 1 3 0 36 260.362 2 ↓

Analogs

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Popular Name: 5-amino-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]-1H-indole-3-carboxamide 5-amino-N-methyl-N-[(3R)-tetrahy…

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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) 0.75 4.75 -14.47 3 4 0 62 275.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]-1H-indole-3-carboxamide 5-amino-N-methyl-N-[(3S)-tetrahy…

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) 0.75 4.81 -15.29 3 4 0 62 275.377 2 ↓

Analogs

36163772
36163772
36163769
36163769

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-N-[(3R)-tetrahydrothiophen-3-yl]-1H-indole-3-carboxamide N-(2-methoxyethyl)-N-[(3R)-tetra…

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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) 1.68 7.23 -17.8 1 4 0 45 304.415 5 ↓

Analogs

36163772
36163772
36163769
36163769

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-N-[(3S)-tetrahydrothiophen-3-yl]-1H-indole-3-carboxamide N-(2-methoxyethyl)-N-[(3S)-tetra…

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) 1.68 7.23 -14.55 1 4 0 45 304.415 5 ↓

Parameters Provided:

ring.id = 80798
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 = 80798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=80798&filter.purchasability=annotated

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