UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893610
35893610
35893612
35893612
35893614
35893614
35554449
35554449
35554452
35554452

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Popular Name: (4aS,5S)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-c (4aS,5S)-N-(cyclopropylmethyl)-3…

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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) 4.07 10.5 -9.36 1 4 0 36 379.479 4 ↓

Analogs

35893612
35893612
35893614
35893614
35893608
35893608
35554449
35554449
35554452
35554452

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-c (4aS,5R)-N-(cyclopropylmethyl)-3…

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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) 4.07 10.81 -12.96 1 4 0 36 379.479 4 ↓

Analogs

35893614
35893614
35893608
35893608
35893610
35893610
35554449
35554449
35554452
35554452

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-c (4aR,5S)-N-(cyclopropylmethyl)-3…

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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) 4.07 11.22 -8.35 1 4 0 36 379.479 4 ↓

Analogs

35893608
35893608
35893610
35893610
35893612
35893612
35554449
35554449
35554452
35554452

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-c (4aR,5R)-N-(cyclopropylmethyl)-3…

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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) 4.07 10.5 -10.53 1 4 0 36 379.479 4 ↓

Analogs

35894491
35894491
35894493
35894493
35894480
35894480
35894477
35894477
35894478
35894478

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(cyclopropylmethyl)-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quino (4aR,5S)-N-(cyclopropylmethyl)-3…

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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) 4.01 11.94 -12.74 1 7 0 81 424.476 5 ↓

Parameters Provided:

ring.id = 41514
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrcn = axeso
iid = 191540506
iosrct = affiliate

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 = 41514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41514&filter.purchasability=annotated

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