UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12032605
12032605
10166063
10166063
10166065
10166065

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Popular Name: ethyl 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) 3.65 0.94 -20.16 2 8 0 102 478.476 6 ↓

Analogs

12032604
12032604
10166063
10166063
10166065
10166065

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Popular Name: ethyl 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) 3.65 0.91 -19.81 2 8 0 102 478.476 6 ↓

Analogs

12032607
12032607

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Popular Name: (4R)-2-amino-4-(3,4-dimethoxyphenyl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[5,6-c]pyridine-3-carbonitrile (4R)-2-amino-4-(3,4-dimethoxyphe…

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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) 1.62 1.26 -20.65 2 7 0 100 367.405 4 ↓

Analogs

12032606
12032606

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Popular Name: (4S)-2-amino-4-(3,4-dimethoxyphenyl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[5,6-c]pyridine-3-carbonitrile (4S)-2-amino-4-(3,4-dimethoxyphe…

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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) 1.62 1.26 -20.65 2 7 0 100 367.405 4 ↓

Analogs

12032609
12032609

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Popular Name: (4R)-2-amino-6-(2-hydroxyethyl)-4-(2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[5,6-c]pyridine-3-carbon (4R)-2-amino-6-(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) 0.98 -1.44 -23.7 3 7 0 111 353.378 4 ↓

Analogs

12032608
12032608

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Popular Name: (4S)-2-amino-6-(2-hydroxyethyl)-4-(2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[5,6-c]pyridine-3-carbon (4S)-2-amino-6-(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) 0.98 -1.53 -18.55 3 7 0 111 353.378 4 ↓

Analogs

12032611
12032611

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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) 1.35 1.45 -56.75 3 9 1 106 444.508 8 ↓

Analogs

12032610
12032610

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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) 1.35 1.43 -56.72 3 9 1 106 444.508 8 ↓

Analogs

12032613
12032613

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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) 2.36 8.55 -53.15 3 7 1 88 418.901 6 ↓
Hi High (pH 8-9.5) 2.36 6.1 -19.91 2 7 0 87 417.893 6 ↓

Analogs

12032612
12032612

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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) 2.36 8.59 -53.72 3 7 1 88 418.901 6 ↓
Hi High (pH 8-9.5) 2.36 6.12 -19.89 2 7 0 87 417.893 6 ↓

Analogs

12032615
12032615

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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) 1.53 1.66 -57.44 3 9 1 106 444.508 8 ↓

Analogs

12032614
12032614

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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) 1.53 1.68 -57.13 3 9 1 106 444.508 8 ↓

Analogs

12032631
12032631
40568089
40568089
40568091
40568091

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Popular Name: ethyl 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) 2.42 -1.21 -19.14 3 7 0 104 370.405 6 ↓

Analogs

40568089
40568089
40568091
40568091
12032630
12032630

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Popular Name: ethyl 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) 2.42 -0.81 -15.35 3 7 0 104 370.405 6 ↓

Analogs

12032633
12032633
18266158
18266158
18266161
18266161

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Popular Name: ethyl 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) 2.66 -1.4 -16.67 3 6 0 94 360.797 4 ↓

Analogs

18266158
18266158
18266161
18266161
12032632
12032632

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Popular Name: ethyl 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) 2.66 -1.02 -13.12 3 6 0 94 360.797 4 ↓

Analogs

12032635
12032635
35167796
35167796
35167798
35167798
40568085
40568085
40568087
40568087

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Popular Name: ethyl 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) 2.01 -0.89 -21.36 3 8 0 113 400.431 7 ↓

Analogs

35167796
35167796
35167798
35167798
40568085
40568085
40568087
40568087
12032634
12032634

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Popular Name: ethyl 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) 2.01 -0.49 -17.66 3 8 0 113 400.431 7 ↓

Analogs

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Popular Name: (4S)-2-amino-6-homoveratryl-5-keto-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[3,2-c]pyridine-3-carbonitr (4S)-2-amino-6-homoveratryl-5-ke…

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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) 3.08 1.57 -25.07 2 8 0 108 473.529 7 ↓

Analogs

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Popular Name: (4R)-2-amino-6-homoveratryl-5-keto-4-(3-methoxyphenyl)-7-methyl-4H-pyrano[3,2-c]pyridine-3-carbonitr (4R)-2-amino-6-homoveratryl-5-ke…

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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) 3.08 1.57 -24.97 2 8 0 108 473.529 7 ↓

Analogs

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Popular Name: (4R)-2-amino-6-homoveratryl-5-keto-7-methyl-4-phenyl-4H-pyrano[3,2-c]pyridine-3-carboxylic-acid-meth (4R)-2-amino-6-homoveratryl-5-ke…

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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 1.57 -19.84 2 8 0 102 476.529 8 ↓

Analogs

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Popular Name: (4S)-2-amino-6-homoveratryl-5-keto-7-methyl-4-phenyl-4H-pyrano[3,2-c]pyridine-3-carboxylic-acid-meth (4S)-2-amino-6-homoveratryl-5-ke…

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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 1.19 -23.89 2 8 0 102 476.529 8 ↓

Analogs

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Popular Name: (4S)-2-amino-5-keto-6,7-dimethyl-4-(5-nitro-2-furyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (4S)-2-amino-5-keto-6,7-dimethyl…

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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) 0.94 0.94 -18.52 2 9 0 140 328.284 2 ↓

Analogs

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Popular Name: (4R)-2-amino-5-keto-6,7-dimethyl-4-(5-nitro-2-furyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (4R)-2-amino-5-keto-6,7-dimethyl…

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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) 0.94 1.14 -16.89 2 9 0 140 328.284 2 ↓

Analogs

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Popular Name: (4S)-2-amino-5-keto-6-(2-methoxyethyl)-4-(2-methoxyphenyl)-7-methyl-4H-pyrano[3,2-c]pyridine-3-carbo (4S)-2-amino-5-keto-6-(2-methoxy…

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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) 1.59 0.7 -18.17 2 7 0 99 367.405 5 ↓

Analogs

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Popular Name: (4R)-2-amino-5-keto-6-(2-methoxyethyl)-4-(2-methoxyphenyl)-7-methyl-4H-pyrano[3,2-c]pyridine-3-carbo (4R)-2-amino-5-keto-6-(2-methoxy…

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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) 1.59 0.76 -22.63 2 7 0 99 367.405 5 ↓

Parameters Provided:

ring.id = 81503
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 = 81503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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