UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-3-[2-[(3aR,7aS)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-5-[(5-chloropyrimidin-2-yl)amino]-5-(trifluo (5R)-3-[2-[(3aR,7aS)-3a,7a-dihyd…

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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) 2.04 3.02 -13.26 2 8 0 103 440.813 6 ↓
Ref Reference (pH 7) 2.41 6.3 -10.35 2 8 0 100 440.813 6 ↓
Hi High (pH 8-9.5) 2.04 3.85 -36.72 1 8 -1 106 439.805 6 ↓

Analogs

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Popular Name: (5S)-3-[2-[(3aR,7aS)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-5-[(5-chloropyrimidin-2-yl)amino]-5-(trifluo (5S)-3-[2-[(3aR,7aS)-3a,7a-dihyd…

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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) 2.04 3 -13.26 2 8 0 103 440.813 6 ↓
Ref Reference (pH 7) 2.41 6.27 -10.35 2 8 0 100 440.813 6 ↓
Hi High (pH 8-9.5) 2.04 3.82 -36.64 1 8 -1 106 439.805 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[2-[(3aR,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-5-[(5-chloropyrimidin-2-yl)amino]-5-(trifluo (5R)-3-[2-[(3aR,7aR)-3a,7a-dihyd…

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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) 2.04 3.28 -11.87 2 8 0 103 440.813 6 ↓
Ref Reference (pH 7) 2.41 6.56 -9.48 2 8 0 100 440.813 6 ↓
Hi High (pH 8-9.5) 2.04 4.11 -36.32 1 8 -1 106 439.805 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[2-[(3aR,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-5-[(5-chloropyrimidin-2-yl)amino]-5-(trifluo (5S)-3-[2-[(3aR,7aR)-3a,7a-dihyd…

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) 2.41 6.53 -9.46 2 8 0 100 440.813 6 ↓
Hi High (pH 8-9.5) 2.04 4.08 -36.27 1 8 -1 106 439.805 6 ↓
Lo Low (pH 4.5-6) 2.41 7.48 -41.34 3 8 1 101 441.821 6 ↓

Parameters Provided:

ring.id = 582769
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 = 582769 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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