UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41195719
41195719
41192270
41192270
41192273
41192273

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Popular Name: (3R)-N-propyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)tetrahydrothiophen-3-amine (3R)-N-propyl-3-(4,5,6,7-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) 3.19 7.48 -34.69 2 2 1 29 283.486 4 ↓
Mid Mid (pH 6-8) 3.19 6.57 -4.32 1 2 0 25 282.478 4 ↓

Analogs

41192270
41192270
41192273
41192273
41195717
41195717

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Popular Name: (3S)-N-propyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)tetrahydrothiophen-3-amine (3S)-N-propyl-3-(4,5,6,7-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) 3.19 8.08 -36.09 2 2 1 29 283.486 4 ↓
Mid Mid (pH 6-8) 3.19 6.52 -5.24 1 2 0 25 282.478 4 ↓

Analogs

41197973
41197973
41201422
41201422
41201425
41201425
41192270
41192270
41192273
41192273

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-isopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)tetrahydrothiophen-3-amine (3R)-N-isopropyl-3-(4,5,6,7-tetr…

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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) 2.98 7.25 -33.08 2 2 1 29 283.486 3 ↓
Mid Mid (pH 6-8) 2.98 6.21 -5.1 1 2 0 25 282.478 3 ↓

Analogs

41201422
41201422
41201425
41201425
41192270
41192270
41192273
41192273
41197972
41197972

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-isopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)tetrahydrothiophen-3-amine (3S)-N-isopropyl-3-(4,5,6,7-tetr…

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) 2.98 6.74 -32.72 2 2 1 29 283.486 3 ↓
Mid Mid (pH 6-8) 2.98 6.19 -5.07 1 2 0 25 282.478 3 ↓

Parameters Provided:

ring.id = 521064
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 = 521064 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=521064&filter.purchasability=annotated

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