UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12401401
12401401
15319529
15319529

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Popular Name: [[(3R,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]amin [[(3R,11bS)-3-isobutyl-9,10-dime…

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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) 2.67 4.02 -12.12 3 7 0 89 374.485 5 ↓
Mid Mid (pH 6-8) 2.67 5.99 -56.82 4 7 1 90 375.493 5 ↓

Analogs

15319529
15319529
12401399
12401399

Draw Identity 99% 90% 80% 70%

Popular Name: [[(3S,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]amin [[(3S,11bS)-3-isobutyl-9,10-dime…

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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) 2.67 3.95 -11.77 3 7 0 89 374.485 5 ↓

Analogs

12401405
12401405
15321067
15321067
15321070
15321070

Draw Identity 99% 90% 80% 70%

Popular Name: [[(3R,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]amin [[(3R,11bS)-3-isobutyl-9,10-dime…

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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) 3.21 7.23 -14.58 3 6 0 72 390.553 6 ↓
Mid Mid (pH 6-8) 3.21 9.26 -61.49 4 6 1 73 391.561 6 ↓
Mid Mid (pH 6-8) 3.21 9.19 -62.68 4 6 1 73 391.561 6 ↓

Analogs

15321067
15321067
15321070
15321070
12401403
12401403

Draw Identity 99% 90% 80% 70%

Popular Name: [[(3S,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]amin [[(3S,11bS)-3-isobutyl-9,10-dime…

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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) 3.21 7.17 -14.19 3 6 0 72 390.553 6 ↓

Analogs

12401409
12401409
14943739
14943739
14943740
14943740

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]am N-[[(3R,11bS)-3-isobutyl-9,10-di…

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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) 3.13 7.97 -16.28 1 7 0 76 436.556 6 ↓
Mid Mid (pH 6-8) 3.13 9.96 -61.38 2 7 1 77 437.564 6 ↓
Mid Mid (pH 6-8) 3.13 9.93 -60.7 2 7 1 77 437.564 6 ↓

Analogs

14943739
14943739
14943740
14943740
12401407
12401407

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]am N-[[(3S,11bS)-3-isobutyl-9,10-di…

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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) 3.13 8.15 -15.96 1 7 0 76 436.556 6 ↓

Analogs

12401412
12401412
13879153
13879153
38811378
38811378
38811379
38811379
38811380
38811380

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one (3R,11bS)-3-isobutyl-9,10-dimeth…

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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) 3.31 7.08 -46.36 2 5 1 55 333.452 4 ↓
Ref Reference (pH 7) 3.31 7.07 -48.38 2 5 1 55 333.452 4 ↓
Mid Mid (pH 6-8) 3.31 5.11 -8.03 1 5 0 54 332.444 4 ↓

Analogs

13879153
13879153
38811380
38811380
38811381
38811381
12401410
12401410

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-one (3S,11bS)-3-isobutyl-9,10-dimeth…

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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) 3.31 7.43 -45.4 2 5 1 55 333.452 4 ↓
Ref Reference (pH 7) 3.31 7.4 -48.23 2 5 1 55 333.452 4 ↓
Mid Mid (pH 6-8) 3.31 5.3 -7.17 1 5 0 54 332.444 4 ↓

Analogs

33741567
33741567
38811378
38811378
38811379
38811379
38811382
38811382
38811383
38811383

Draw Identity 99% 90% 80% 70%

Popular Name: [[(3R,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]amin [[(3R,11bS)-3-isobutyl-9,10-dime…

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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) 3.68 9.28 -14.22 0 6 0 60 374.481 6 ↓

Parameters Provided:

ring.id = 100123
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 = 100123 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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