UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12742166
12742166

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Popular Name: N-(1-ethylpropyl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox N-(1-ethylpropyl)-9-isopropyl-3-…

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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) 4.07 9.31 -11.12 1 5 0 60 356.495 6 ↓

Analogs

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Popular Name: 9-isopropyl-N-(1-methylbutyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox 9-isopropyl-N-(1-methylbutyl)-3-…

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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) 4.10 9.5 -10.04 1 5 0 60 356.495 6 ↓

Analogs

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Popular Name: 9-isopropyl-N-(1-methylbutyl)-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox 9-isopropyl-N-(1-methylbutyl)-3-…

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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) 4.10 9.5 -10.04 1 5 0 60 356.495 6 ↓

Analogs

36616087
36616087
36616247
36616247

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Popular Name: 1,3-dimethyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-(2-thienyl)pyrazolo[3,4-b]pyridine-4-carboxamide 1,3-dimethyl-N-[2-oxo-2-(prop-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) 1.58 4.86 -12.57 2 7 0 89 367.434 5 ↓

Analogs

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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) 4.55 10.2 -9.11 0 5 0 57 403.813 6 ↓

Analogs

20604913
20604913

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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) 3.02 8.56 -14.75 0 5 0 57 337.351 5 ↓

Analogs

20603065
20603065
20604910
20604910

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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) 3.24 9.55 -14.01 0 5 0 57 351.378 5 ↓

Analogs

20603031
20603031

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Popular Name: 1-methyl-6-(2-thienyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine 1-methyl-6-(2-thienyl)-4-(triflu…

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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) 3.29 7.29 -6.08 0 3 0 31 283.278 2 ↓

Analogs

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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) 4.55 11.19 -10.4 0 5 0 57 397.422 7 ↓

Analogs

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Popular Name: 6-(5-chloro-2-thienyl)-1-ethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine 6-(5-chloro-2-thienyl)-1-ethyl-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) 4.47 8.78 -4.36 0 3 0 31 331.75 3 ↓

Analogs

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Popular Name: 1-ethyl-N-(3-methoxypropyl)-6-(2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide 1-ethyl-N-(3-methoxypropyl)-6-(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) 2.22 6.03 -12.21 1 6 0 69 344.44 7 ↓

Analogs

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Popular Name: 1-isopropyl-N,N-bis(2-methoxyethyl)-6-(5-methyl-2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide 1-isopropyl-N,N-bis(2-methoxyeth…

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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) 2.29 9.08 -14.31 0 7 0 69 416.547 9 ↓

Analogs

25765140
25765140
25391791
25391791
25397479
25397479
25402627
25402627
25465765
25465765

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Popular Name: N-(2-dimethylamino-2-oxo-ethyl)-1-ethyl-6-(2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide N-(2-dimethylamino-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) 0.88 5.84 -12.24 1 7 0 80 357.439 5 ↓

Analogs

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Popular Name: N-ethyl-1-isopropyl-N-(2-methylallyl)-6-(5-methyl-2-thienyl)pyrazolo[3,4-b]pyridine-4-carboxamide N-ethyl-1-isopropyl-N-(2-methyla…

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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) 3.89 11.89 -10.06 0 5 0 51 382.533 6 ↓

Analogs

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Popular Name: N-allyl-1-isopropyl-6-(5-methyl-2-thienyl)pyrazolo[5,4-b]pyridine-4-carboxamide N-allyl-1-isopropyl-6-(5-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) 3.20 8.34 -9.66 1 5 0 60 340.452 5 ↓

Analogs

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Popular Name: 6-(2-thienyl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine 6-(2-thienyl)-4-(trifluoromethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.42 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.42 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 2000 0.42 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 6000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 10000 0.37 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 2000 0.42 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 2000 0.42 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 10000 0.37 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 10000 0.37 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 10000 0.37 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 6000 0.38 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) 2.83 5.25 -5.6 3 4 0 68 284.266 2 ↓

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-1,3-dimethyl-6-(2-thienyl)pyrazolo[3,4-b]pyridine-4-carboxamide N-(2-amino-2-oxo-ethyl)-1,3-dime…

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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) 0.54 2.04 -13.19 3 7 0 103 329.385 4 ↓

Parameters Provided:

ring.id = 9974
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 = 9974 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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