UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21712807
21712807
21712810
21712810
5984319
5984319

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Popular Name: acetonyl acetonyl

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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) 3.94 12.15 -20.07 0 7 0 84 447.487 8 ↓

Analogs

20894083
20894083
13149518
13149518
13149519
13149519

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Popular Name: [(1S)-2-amino-1-methyl-2-oxo-ethyl] [(1S)-2-amino-1-methyl-2-oxo-ethyl]

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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) 3.51 9.07 -23.39 2 7 0 101 432.476 7 ↓

Analogs

20894080
20894080
13149518
13149518
13149519
13149519

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Popular Name: [(1R)-2-amino-1-methyl-2-oxo-ethyl] [(1R)-2-amino-1-methyl-2-oxo-ethyl]

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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) 3.51 9.04 -22.56 2 7 0 101 432.476 7 ↓

Analogs

20894427
20894427
6029464
6029464
6029465
6029465

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Popular Name: [(1R)-1-methyl-2-oxo-2-ureido-ethyl] [(1R)-1-methyl-2-oxo-2-ureido-et…

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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) 3.96 10.29 -30.35 3 7 0 111 429.476 5 ↓

Analogs

20894424
20894424
6029464
6029464

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Popular Name: [(1S)-1-methyl-2-oxo-2-ureido-ethyl] [(1S)-1-methyl-2-oxo-2-ureido-et…

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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) 3.96 10.42 -29.98 3 7 0 111 429.476 5 ↓

Analogs

26399733
26399733

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Popular Name: (3E)-3-benzylidene-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (3E)-3-benzylidene-N-methyl-1,2-…

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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) 4.13 8.85 -11.76 1 3 0 42 314.388 2 ↓

Analogs

8194880
8194880

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Popular Name: methyl methyl

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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) 4.82 11.47 -11.71 0 4 0 48 345.398 4 ↓

Analogs

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Popular Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] [2-(2-cyanoethylamino)-2-oxo-ethyl]

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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) 3.78 13.47 -23.34 1 6 0 92 425.488 7 ↓

Analogs

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Popular Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] [2-(2-cyanoethylamino)-2-oxo-ethyl]

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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) 4.01 13.31 -22.96 1 6 0 92 445.906 7 ↓

Analogs

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Popular Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] [2-(2-cyanoethylamino)-2-oxo-ethyl]

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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) 3.38 12.09 -24.54 1 7 0 101 441.487 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-N-(2-cyanoethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (3E)-3-benzylidene-N-(2-cyanoeth…

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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) 3.36 12.26 -16.15 0 4 0 57 367.452 4 ↓

Parameters Provided:

ring.id = 76846
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 = 76846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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