UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-oxo-4H-pyrido[3,2- 4-methyl-N-[4-[(4-methylpiperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.25 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 369 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 42 0.25 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 42 0.25 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 17 0.27 Functional ≤ 10μM

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) 3.28 11.96 -46.89 3 8 1 88 564.588 5 ↓
Hi High (pH 8-9.5) 3.28 9.6 -14.37 2 8 0 87 563.58 5 ↓

Analogs

9114910
9114910
9114911
9114911

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Popular Name: N-(5-chloro-2-methyl-phenyl)-4-[(2R)-3-oxo-2-phenyl-pyrido[3,2-b][1,4]oxazin-4-yl]butanamide N-(5-chloro-2-methyl-phenyl)-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) 4.31 11.14 -19.81 1 6 0 72 435.911 6 ↓

Analogs

9114910
9114910
9114911
9114911

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Popular Name: N-(5-chloro-2-methyl-phenyl)-4-[(2S)-3-oxo-2-phenyl-pyrido[3,2-b][1,4]oxazin-4-yl]butanamide N-(5-chloro-2-methyl-phenyl)-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) 4.31 11.07 -20.23 1 6 0 72 435.911 6 ↓

Analogs

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Popular Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[(2R)-3-oxo-2-phenyl-pyrido[3,2-b][1,4]oxazin-4-yl]b N-[3-(3,4-dihydro-1H-isoquinolin…

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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) 3.25 12.97 -57.12 2 7 1 76 485.608 9 ↓
Mid Mid (pH 6-8) 3.25 10.6 -19.47 1 7 0 75 484.6 9 ↓

Analogs

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Popular Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[(2S)-3-oxo-2-phenyl-pyrido[3,2-b][1,4]oxazin-4-yl]b N-[3-(3,4-dihydro-1H-isoquinolin…

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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) 3.25 12.9 -57.17 2 7 1 76 485.608 9 ↓
Mid Mid (pH 6-8) 3.25 10.53 -19.4 1 7 0 75 484.6 9 ↓

Analogs

5314983
5314983

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Popular Name: 2-(2-hydroxyethyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one 2-(2-hydroxyethyl)-2H-pyrido[3,2…

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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) -0.29 -1.02 -9.73 2 5 0 71 194.19 2 ↓

Analogs

5314983
5314983

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Popular Name: 2-(2-hydroxyethyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one 2-(2-hydroxyethyl)-2H-pyrido[3,2…

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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) -0.29 -1.01 -9.73 2 5 0 71 194.19 2 ↓

Analogs

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Popular Name: N-(2-methoxybenzyl)-2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide N-(2-methoxybenzyl)-2-methyl-3-o…

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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) 1.03 4.46 -15.37 2 7 0 90 327.34 4 ↓

Analogs

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Popular Name: N-(2-methoxybenzyl)-2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide N-(2-methoxybenzyl)-2-methyl-3-o…

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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) 1.03 2.93 -15.6 2 7 0 90 327.34 4 ↓

Analogs

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Popular Name: N-(3,4-dichlorobenzyl)-2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide N-(3,4-dichlorobenzyl)-2-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) 2.31 6.09 -14.21 2 6 0 80 366.204 3 ↓

Analogs

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Popular Name: N-(3,4-dichlorobenzyl)-2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxamide N-(3,4-dichlorobenzyl)-2-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) 2.31 4.56 -14.03 2 6 0 80 366.204 3 ↓

Analogs

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Popular Name: ethyl 2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylate ethyl 2-methyl-3-oxo-3,4-dihydro…

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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) 0.76 3.48 -11.26 1 6 0 78 236.227 3 ↓

Analogs

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Popular Name: ethyl 2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylate ethyl 2-methyl-3-oxo-3,4-dihydro…

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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) 0.76 3.47 -11.23 1 6 0 78 236.227 3 ↓

Analogs

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Popular Name: 2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylic acid 2-methyl-3-oxo-3,4-dihydro-2H-py…

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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) -0.23 2.68 -47.83 1 6 -1 91 207.165 1 ↓

Analogs

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Popular Name: 2-methyl-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-2-carboxylic acid 2-methyl-3-oxo-3,4-dihydro-2H-py…

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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) -0.23 1.65 -49.73 1 6 -1 91 207.165 1 ↓
Lo Low (pH 4.5-6) -0.23 1.93 -53.68 2 6 0 93 208.173 1 ↓

Parameters Provided:

ring.id = 39986
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 = 39986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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