UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11995181
11995181

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Popular Name: 5-cyclopropyl-N-[(2R)-2-hydroxybutyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-car 5-cyclopropyl-N-[(2R)-2-hydroxyb…

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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) 2.28 -2.81 -19.85 2 8 0 102 433.512 7 ↓

Analogs

11995180
11995180

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Popular Name: 5-cyclopropyl-N-[(2S)-2-hydroxybutyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-car 5-cyclopropyl-N-[(2S)-2-hydroxyb…

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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) 2.28 -2.88 -19.92 2 8 0 102 433.512 7 ↓

Analogs

12035241
12035241
12039696
12039696
14961255
14961255
14988044
14988044
14999145
14999145

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Popular Name: 5-cyclopropyl-N-(2-diethylaminoethyl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-pyra 5-cyclopropyl-N-(2-diethylaminoe…

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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) 2.60 2.34 -47.95 1 8 1 78 475.617 9 ↓

Analogs

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Popular Name: 5-cyclopropyl-N-(2-hydroxy-1,1-dimethyl-ethyl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyraz 5-cyclopropyl-N-(2-hydroxy-1,1-d…

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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) 2.22 -2.25 -20.92 2 8 0 102 433.512 6 ↓

Analogs

12218664
12218664
14996201
14996201
15002051
15002051
20271624
20271624

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Popular Name: 5-cyclopropyl-N-(2-hydroxyethyl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-pyrazole- 5-cyclopropyl-N-(2-hydroxyethyl)…

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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) 1.19 -1.3 -20.69 1 8 0 93 419.485 6 ↓

Analogs

12039696
12039696
14961255
14961255
14988044
14988044
14999145
14999145
12001526
12001526

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Popular Name: 5-cyclopropyl-N-(2-diethylaminoethyl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-car 5-cyclopropyl-N-(2-diethylaminoe…

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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) 2.83 0.48 -51.07 2 8 1 86 461.59 9 ↓

Analogs

14996201
14996201
15002051
15002051
20271624
20271624
12030259
12030259

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Popular Name: 5-cyclopropyl-N-ethyl-N-(2-hydroxyethyl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4- 5-cyclopropyl-N-ethyl-N-(2-hydro…

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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) 1.56 -1.32 -20.6 1 8 0 93 433.512 7 ↓

Parameters Provided:

ring.id = 67040
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 = 67040 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67040&filter.purchasability=annotated

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