UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34952944
34952944
34952945
34952945
34971434
34971434
34971435
34971435

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Popular Name: [(1S)-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenyl-methanone [(1S)-1-(3-nitrophenyl)-1,3,4,9-…

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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) 4.45 12.53 -13.81 1 6 0 82 397.434 3 ↓

Analogs

34952944
34952944
34952945
34952945
34971434
34971434
34971435
34971435

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenyl-methanone [(1R)-1-(3-nitrophenyl)-1,3,4,9-…

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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) 4.45 12.38 -20.99 1 6 0 82 397.434 3 ↓

Analogs

11843756
11843756
25155586
25155586
25155591
25155591
39228536
39228536
39228537
39228537

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Popular Name: [(1R)-1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-fluorophenyl)methanone [(1R)-1-(2,3-dimethoxyphenyl)-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) 4.45 11.81 -17.4 1 5 0 55 430.479 4 ↓

Analogs

25150218
25150218
25150221
25150221
25155586
25155586
25155591
25155591
39228813
39228813

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-fluorophenyl)methanone [(1S)-1-(2,3-dimethoxyphenyl)-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) 4.45 12.08 -16.36 1 5 0 55 430.479 4 ↓

Analogs

12021586
12021586
21715389
21715389
21715391
21715391
21715434
21715434
21715435
21715435

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Popular Name: 1-[2-[(1S)-1-(4-fluorophenyl)1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone 1-[2-[(1S)-1-(4-fluorophenyl)1,3…

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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) 4.53 1.84 -18.24 1 4 0 53 412.464 3 ↓

Analogs

21715389
21715389
21715391
21715391
21715434
21715434
21715435
21715435
21715446
21715446

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1R)-1-(4-fluorophenyl)1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone 1-[2-[(1R)-1-(4-fluorophenyl)1,3…

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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) 4.53 1.88 -17.18 1 4 0 53 412.464 3 ↓

Parameters Provided:

ring.id = 23202
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 = 23202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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