UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

587857
587857
587860
587860

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Popular Name: 1,3,3(4H)-naphthalenetricarbonitrile, 2-amino-4-[4-(dimethylamino)phenyl]-4a,5,6,7-tetrahydro- 1,3,3(4H)-naphthalenetricarbonit…

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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) 3.80 8.33 -10.79 1 5 0 98 343.434 2 ↓

Analogs

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Popular Name: 2-amino-4-(5-butyl-2-thienyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile 2-amino-4-(5-butyl-2-thienyl)-4a…

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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) 4.98 10.4 -9 1 4 0 95 362.502 4 ↓
Mid Mid (pH 6-8) 4.98 2.3 -33.46 2 4 1 96 363.51 4 ↓
Mid Mid (pH 6-8) 4.98 10.61 -10.77 0 4 0 94 361.494 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-(5-butyl-2-thienyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile 2-amino-4-(5-butyl-2-thienyl)-4a…

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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) 4.98 10.7 -12.72 1 4 0 95 362.502 4 ↓
Mid Mid (pH 6-8) 4.98 1.7 -40.01 2 4 1 96 363.51 4 ↓
Mid Mid (pH 6-8) 4.98 10.92 -13.79 0 4 0 94 361.494 4 ↓

Analogs

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Popular Name: (3E)-1-amino-3-[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,7,8,9,11,12 (3E)-1-amino-3-[(8S,9S,10R,13R,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) 6.94 14.37 -11.77 3 3 0 50 457.772 7 ↓

Analogs

4350944
4350944
291982
291982

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Popular Name: 4-[2-[(E)-[(9aR)-6-phenyl-2,3,4,9a-tetrahydrocarbazol-1-ylidene]amino]ethyl]phenol 4-[2-[(E)-[(9aR)-6-phenyl-2,3,4,…

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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) 5.79 9.62 -32.74 2 3 1 47 381.499 4 ↓
Lo Low (pH 4.5-6) 5.79 10.68 -109.37 3 3 2 48 382.507 4 ↓
Lo Low (pH 4.5-6) 5.79 11.04 -107.07 3 3 2 48 382.507 4 ↓

Parameters Provided:

ring.id = 102159
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 = 102159 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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