UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4273492
4273492

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Popular Name: N-(8-bicyclo[4.2.0]octa-1(6),2,4-trienylideneamino)-2,4-dinitro-aniline N-(8-bicyclo[4.2.0]octa-1(6),2,4…

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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) 4.67 9.75 -7.77 1 8 0 116 298.258 4 ↓

Analogs

4273493
4273493

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Popular Name: N-[(5-methyl-8-bicyclo[4.2.0]octa-1,3,5-trienylidene)amino]-2,4-dinitro-aniline N-[(5-methyl-8-bicyclo[4.2.0]oct…

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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) 5.07 10.43 -7.51 1 8 0 116 312.285 4 ↓

Analogs

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Popular Name: N-[(2-bromo-5-methoxy-7-bicyclo[4.2.0]octa-1,3,5-trienylidene)amino]-2,4-dinitro-aniline N-[(2-bromo-5-methoxy-7-bicyclo[…

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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) 5.44 9.69 -9.22 1 9 0 125 407.18 5 ↓

Analogs

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Popular Name: N-[(4-bromo-5-methoxy-7-bicyclo[4.2.0]octa-1,3,5-trienylidene)amino]-2,4-dinitro-aniline N-[(4-bromo-5-methoxy-7-bicyclo[…

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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) 5.44 9.78 -9.62 1 9 0 125 407.18 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-5-methoxy-7-bicyclo[4.2.0]octa-1,3,5-trienylidene)amino]-2,4-dinitro-aniline N-[(4-bromo-5-methoxy-7-bicyclo[…

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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) 5.44 10.18 -12.75 1 9 0 125 407.18 5 ↓

Analogs

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Popular Name: bicyclo[4.2.0]octa-1(6),2,4-trien-8-one bicyclo[4.2.0]octa-1(6),2,4-trie…

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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) 1.52 2.83 -6.18 1 2 0 33 133.15 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienylidene)amino]-2,4-dinitro-aniline N-[(5-methyl-7-bicyclo[4.2.0]oct…

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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) 5.07 10.41 -7.76 1 8 0 116 312.285 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienylidene)amino]-2,4-dinitro-aniline N-[(5-methyl-7-bicyclo[4.2.0]oct…

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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) 5.07 10.2 -9.44 1 8 0 116 312.285 4 ↓

Analogs

4273568
4273568
4273569
4273569

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Popular Name: N-[[(7S)-7-chloro-8-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]amino]-2,4-dinitro-aniline N-[[(7S)-7-chloro-8-bicyclo[4.2.…

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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) 5.06 10.25 -8.66 1 8 0 116 332.703 4 ↓

Analogs

4273568
4273568
4273569
4273569

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Popular Name: N-[[(7R)-7-chloro-8-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]amino]-2,4-dinitro-aniline N-[[(7R)-7-chloro-8-bicyclo[4.2.…

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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) 5.06 10.24 -8.57 1 8 0 116 332.703 4 ↓

Parameters Provided:

ring.id = 135825
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 = 135825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=135825&filter.purchasability=annotated

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