UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

60219443
60219443
60219445
60219445
60219449
60219449

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-propanamide (2S)-2-cyclopentyl-N-[cyclopropy…

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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) 3.91 6.98 -45.24 4 6 1 87 481.657 5 ↓
Hi High (pH 8-9.5) 3.91 5.66 -5.13 3 6 0 82 480.649 5 ↓

Analogs

60219445
60219445
60219449
60219449
60219440
60219440

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-propanamide (2R)-2-cyclopentyl-N-[cyclopropy…

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) 3.91 6.99 -44.74 4 6 1 87 481.657 5 ↓
Hi High (pH 8-9.5) 3.91 5.7 -4.96 3 6 0 82 480.649 5 ↓

Analogs

60219449
60219449
60219440
60219440
60219443
60219443

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-propanamide (2S)-2-cyclopentyl-N-[cyclopropy…

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) 3.91 7.35 -60.27 4 6 1 87 481.657 5 ↓
Hi High (pH 8-9.5) 3.91 6.05 -10.79 3 6 0 82 480.649 5 ↓

Analogs

60219440
60219440
60219443
60219443
60219445
60219445

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentyl-N-[cyclopropylmethyl(dihydroxy)BLAHyl]-N-methyl-propanamide (2R)-2-cyclopentyl-N-[cyclopropy…

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) 3.91 7.18 -66.94 4 6 1 87 481.657 5 ↓
Hi High (pH 8-9.5) 3.91 5.86 -17.1 3 6 0 82 480.649 5 ↓

Parameters Provided:

ring.id = 198280
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 = 198280 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198280&filter.purchasability=annotated

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