UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: CGK733 CGK733

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATM-1-E Serine-protein Kinase ATM (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.27 Binding ≤ 10μM
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.27 Binding ≤ 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) 5.52 13.45 -25.32 3 7 0 99 555.846 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CGK733 CGK733

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATM-1-E Serine-protein Kinase ATM (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.27 Binding ≤ 10μM
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.27 Binding ≤ 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) 5.52 13.46 -25.19 3 7 0 99 555.846 10 ↓

Analogs

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Popular Name: 3-amino-N-phenyl-pyrazine-2-carboxamide 3-amino-N-phenyl-pyrazine-2-carb…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.45 Binding ≤ 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) 0.97 2.05 -8.13 3 5 0 81 214.228 2 ↓

Analogs

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Popular Name: 3-amino-6-bromo-N-phenyl-pyrazine-2-carboxamide 3-amino-6-bromo-N-phenyl-pyrazin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.44 Binding ≤ 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) 1.90 2.53 -5.4 3 5 0 81 293.124 2 ↓

Analogs

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Popular Name: VE-821 VE-821

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.41 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.29 Binding ≤ 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) 1.51 3.19 -15.73 3 7 0 115 368.418 4 ↓

Analogs

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Popular Name: 3-amino-6-[4-[(1S)-2-(dimethylamino)-1-methyl-ethyl]sulfonylphenyl]-N-phenyl-pyrazine-2-carboxamide 3-amino-6-[4-[(1S)-2-(dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1100 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) 1.90 6.41 -46.56 4 8 1 119 440.549 7 ↓
Mid Mid (pH 6-8) 1.90 4.83 -15 3 8 0 118 439.541 7 ↓

Analogs

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Popular Name: 3-amino-6-[4-[(1R)-2-(dimethylamino)-1-methyl-ethyl]sulfonylphenyl]-N-phenyl-pyrazine-2-carboxamide 3-amino-6-[4-[(1R)-2-(dimethylam…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1100 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) 1.90 6.27 -47.57 4 8 1 119 440.549 7 ↓
Mid Mid (pH 6-8) 1.90 4.18 -15.12 3 8 0 118 439.541 7 ↓

Analogs

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Popular Name: Thiocarbamide Thiocarbamide

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And 12 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATM-2-E Serine-protein Kinase ATM (cluster #2 Of 2), Eukaryotic Eukaryotes 200 2.34 Binding ≤ 10μM
ATR-2-E Serine-protein Kinase ATR (cluster #2 Of 2), Eukaryotic Eukaryotes 200 2.34 Binding ≤ 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) -0.46 -1.02 -13.38 4 2 0 52 76.124 0 ↓

Analogs

1531911
1531911
1611127
1611127
1611128
1611128
2558151
2558151
4214303
4214303

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Popular Name: Schisandrin B Schisandrin B

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And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 10μM
Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 2000 0.28 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) 5.00 8.45 -11.72 0 6 0 55 400.471 4 ↓

Analogs

1611127
1611127
1611128
1611128
2558151
2558151
4214303
4214303
6066773
6066773

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Popular Name: Schizandrin B Schizandrin B

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 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) 5.00 8.43 -11.78 0 6 0 55 400.471 4 ↓

Analogs

4214303
4214303
1531882
1531882

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Popular Name: Schisandrin B Schisandrin B

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 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) 5.00 8.79 -11.59 0 6 0 55 400.471 4 ↓

Analogs

6066773
6066773
17968619
17968619
31169956
31169956
1531882
1531882

Draw Identity 99% 90% 80% 70%

Popular Name: Schisandrin B Schisandrin B

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 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) 5.00 8.98 -11.14 0 6 0 55 400.471 4 ↓

Parameters Provided:

annotation.name = ATR_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ATR\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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