UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16577292
16577292
28249618
28249618
28249624
28249624
5415536
5415536

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Popular Name: (2R,5R,6S)-6-[(4-chlorophenyl)carbamoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2 (2R,5R,6S)-6-[(4-chlorophenyl)ca…

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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) 2.72 3.66 -56.54 2 7 -1 102 368.822 3 ↓

Analogs

28249618
28249618
28249624
28249624
16577289
16577289
5415536
5415536

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S,6S)-6-[(4-chlorophenyl)carbamoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2 (2R,5S,6S)-6-[(4-chlorophenyl)ca…

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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) 2.72 3.27 -54.11 2 7 -1 102 368.822 3 ↓

Analogs

16577298
16577298
5415538
5415538
5415554
5415554

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Popular Name: (2R,5R,6S)-6-[(3-chlorophenyl)carbamoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2 (2R,5R,6S)-6-[(3-chlorophenyl)ca…

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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) 2.69 3.36 -60.38 2 7 -1 102 368.822 3 ↓

Analogs

16577295
16577295
5415538
5415538
5415554
5415554

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S,6S)-6-[(3-chlorophenyl)carbamoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2 (2R,5S,6S)-6-[(3-chlorophenyl)ca…

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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) 2.69 3.47 -56.01 2 7 -1 102 368.822 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6S)-3,3-dimethyl-7-oxo-6-(phenylcarbamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli (2R,5R,6S)-3,3-dimethyl-7-oxo-6-…

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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 3.95 -56.14 2 7 -1 102 334.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S,6S)-3,3-dimethyl-7-oxo-6-(phenylcarbamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli (2R,5S,6S)-3,3-dimethyl-7-oxo-6-…

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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 3.96 -53.3 2 7 -1 102 334.377 3 ↓

Analogs

16577313
16577313
28249433
28249433
28249440
28249440
28249447
28249447
28249454
28249454

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylcarbamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli (2R,5R,6R)-3,3-dimethyl-7-oxo-6-…

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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 3.89 -66 2 7 -1 102 334.377 3 ↓

Analogs

28249433
28249433
28249440
28249440
28249447
28249447
28249454
28249454
16577311
16577311

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S,6R)-3,3-dimethyl-7-oxo-6-(phenylcarbamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli (2R,5S,6R)-3,3-dimethyl-7-oxo-6-…

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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 2.79 -60.57 2 7 -1 102 334.377 3 ↓

Parameters Provided:

ring.id = 256385
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrct = adnet
iosrcn = adwords
iocnl1 = google_adsense
iocnl3 = legacy

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 = 256385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=256385&filter.purchasability=annotated

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