UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-1-(3-methyl-2-thienyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl (1R)-1-(3-methyl-2-thienyl)-N-[(…

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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) 3.11 8.81 -39.1 2 4 1 47 305.471 4 ↓
Hi High (pH 8-9.5) 3.11 8.08 -11.52 1 4 0 43 304.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-methyl-2-thienyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl (1S)-1-(3-methyl-2-thienyl)-N-[(…

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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) 3.11 9.03 -40.4 2 4 1 47 305.471 4 ↓
Hi High (pH 8-9.5) 3.11 8.01 -12.33 1 4 0 43 304.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-methyl-2-thienyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl (1R)-1-(3-methyl-2-thienyl)-N-[(…

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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) 3.11 9.04 -40.26 2 4 1 47 305.471 4 ↓
Hi High (pH 8-9.5) 3.11 7.95 -12.44 1 4 0 43 304.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-methyl-2-thienyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl (1S)-1-(3-methyl-2-thienyl)-N-[(…

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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) 3.11 8.78 -39.08 2 4 1 47 305.471 4 ↓
Hi High (pH 8-9.5) 3.11 7.98 -10.84 1 4 0 43 304.463 4 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-2-thienyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl] (1S)-1-(3-bromo-2-thienyl)-N-[(1…

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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) 3.47 9.01 -39.24 2 4 1 47 370.34 4 ↓
Mid Mid (pH 6-8) 3.47 8 -10.83 1 4 0 43 369.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-2-thienyl)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl] (1R)-1-(3-bromo-2-thienyl)-N-[(1…

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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) 3.47 8.79 -41.38 2 4 1 47 370.34 4 ↓
Mid Mid (pH 6-8) 3.47 8.05 -9.74 1 4 0 43 369.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-2-thienyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl] (1S)-1-(3-bromo-2-thienyl)-N-[(1…

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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) 3.47 8.77 -41.51 2 4 1 47 370.34 4 ↓
Mid Mid (pH 6-8) 3.47 7.96 -9.29 1 4 0 43 369.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-2-thienyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl] (1R)-1-(3-bromo-2-thienyl)-N-[(1…

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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) 3.47 9.01 -39.11 2 4 1 47 370.34 4 ↓
Mid Mid (pH 6-8) 3.47 7.93 -10.95 1 4 0 43 369.332 4 ↓

Parameters Provided:

ring.id = 520466
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrcn = bgt
iosrct = trackref

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 = 520466 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=520466&filter.purchasability=annotated

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