UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35766004
35766004
35766006
35766006

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-N8-cyclopentyl-N8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8R,9S)-N8-cyclopentyl-N8-methyl…

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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) 1.62 8.69 -119.1 4 2 2 32 260.425 2 ↓
Hi High (pH 8-9.5) 1.62 6.51 -1.7 2 2 0 29 258.409 2 ↓
Mid Mid (pH 6-8) 1.62 8.66 -34.45 3 2 1 30 259.417 2 ↓

Analogs

35766004
35766004
35766006
35766006

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N8-cyclopentyl-N8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8S,9S)-N8-cyclopentyl-N8-methyl…

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) 1.62 8.48 -126.32 4 2 2 32 260.425 2 ↓
Hi High (pH 8-9.5) 1.62 6.81 -1.64 2 2 0 29 258.409 2 ↓
Mid Mid (pH 6-8) 1.62 8.58 -33.23 3 2 1 30 259.417 2 ↓

Parameters Provided:

ring.id = 139867
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 = 139867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139867&filter.purchasability=annotated

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