UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8426016
8426016

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Popular Name: 6-amino-4-[3-bromo-5-methoxy-4-(2-propynyloxy)phenyl]-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-4-[3-bromo-5-methoxy-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) 2.19 -1.62 -12.36 3 7 0 106 415.247 4 ↓
Lo Low (pH 4.5-6) 2.19 4.02 -60.61 4 7 1 108 416.255 4 ↓

Analogs

4168304
4168304
4494650
4494650
4494651
4494651
5052105
5052105
5052106
5052106

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Popular Name: 4-amino-9-tert-butyl-2-(2,3,4-trimethoxyphenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-ca 4-amino-9-tert-butyl-2-(2,3,4-tr…

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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) 3.00 2.8 -10.72 3 8 0 115 384.436 5 ↓
Ref Reference (pH 7) 3.00 2 -11.03 3 8 0 115 384.436 5 ↓

Analogs

4494650
4494650
4494651
4494651
5052105
5052105
5052106
5052106
6620521
6620521

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Popular Name: 4-amino-9-tert-butyl-2-(2,3,4-trimethoxyphenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-ca 4-amino-9-tert-butyl-2-(2,3,4-tr…

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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) 3.00 2.67 -9.83 3 8 0 115 384.436 5 ↓
Ref Reference (pH 7) 3.00 1.91 -9.67 3 8 0 115 384.436 5 ↓

Analogs

4168360
4168360
5044931
5044931
5044932
5044932

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Popular Name: 6-amino-3-methyl-4-[3-(methyloxy)-4-(pentyloxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-3-methyl-4-[3-(methyloxy…

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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) 3.03 4.04 -11.93 3 7 0 106 368.437 7 ↓

Analogs

5044931
5044931
5044932
5044932
4168358
4168358

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Popular Name: 6-amino-3-methyl-4-[3-(methyloxy)-4-(pentyloxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-3-methyl-4-[3-(methyloxy…

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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) 3.03 4.13 -11.97 3 7 0 106 368.437 7 ↓

Analogs

4168455
4168455
6264716
6264716
6264725
6264725

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Popular Name: 2-[4-(4-amino-3-cyano-9-tert-butyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-trien-2-yl)phenoxy]acetam 2-[4-(4-amino-3-cyano-9-tert-but…

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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) 1.96 0.25 -17.42 5 8 0 140 367.409 5 ↓
Lo Low (pH 4.5-6) 1.96 0.67 -55.02 6 8 1 142 368.417 5 ↓

Analogs

6264716
6264716
6264725
6264725
4168453
4168453

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Popular Name: 2-[4-(4-amino-3-cyano-9-tert-butyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-trien-2-yl)phenoxy]acetam 2-[4-(4-amino-3-cyano-9-tert-but…

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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) 1.96 0.25 -17.32 5 8 0 140 367.409 5 ↓

Parameters Provided:

ring.id = 246087
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 = 246087 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246087&filter.purchasability=annotated

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