UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1237279
1237279

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Popular Name: 8-benzyl-2-(benzylamino)-6-bromo-4-methyl-pyrido[2,3-d]pyrimidin-7-one 8-benzyl-2-(benzylamino)-6-bromo…

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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) 4.92 -1.1 -10.05 1 5 0 59 435.325 5 ↓

Analogs

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Popular Name: 2-(benzylamino)-6-bromo-8-ethyl-4-methyl-pyrido[2,3-d]pyrimidin-7-one 2-(benzylamino)-6-bromo-8-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) 3.70 10.92 -9.89 1 5 0 60 373.254 4 ↓

Analogs

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Popular Name: 6-(2,4-dimethoxyphenyl)-8-ethyl-2-(ethylamino)-4-methyl-pyrido[2,3-d]pyrimidin-7-one 6-(2,4-dimethoxyphenyl)-8-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) 3.71 9.63 -12.6 1 7 0 78 368.437 6 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-cyclohexylethyl]-3-[[6-(o-tolyl)-7-oxo-8-tetrahydropyran-4-yl-pyrido[2,3-d]pyrimidin- (3S)-N-[(1R)-1-cyclohexylethyl]-…

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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) 6.44 15.74 -20.74 2 9 0 101 558.727 6 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 6.10 19.49 -37.54 2 9 1 94 595.768 8 ↓
Hi High (pH 8-9.5) 6.10 17.04 -14.27 1 9 0 93 594.76 8 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 6.37 20.29 -44.58 2 9 1 94 609.795 8 ↓
Hi High (pH 8-9.5) 6.37 18.04 -16.53 1 9 0 93 608.787 8 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 6.10 19.49 -45.9 2 9 1 94 595.768 8 ↓
Hi High (pH 8-9.5) 6.10 17.24 -17.96 1 9 0 93 594.76 8 ↓

Analogs

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Popular Name: (3S)-3-[[8-(1-benzyl-4-piperidyl)-6-(o-tolyl)-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]-N-isopropyl-p (3S)-3-[[8-(1-benzyl-4-piperidyl…

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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) 5.94 18.16 -48.81 3 9 1 97 580.757 7 ↓
Hi High (pH 8-9.5) 5.94 15.91 -21.28 2 9 0 95 579.749 7 ↓

Analogs

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Popular Name: 4-[[8-(1-benzyl-4-piperidyl)-6-(o-tolyl)-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]-N-isopropyl-piperi 4-[[8-(1-benzyl-4-piperidyl)-6-(…

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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) 6.21 19.01 -47.95 3 9 1 97 594.784 7 ↓
Hi High (pH 8-9.5) 6.21 16.77 -19.82 2 9 0 95 593.776 7 ↓

Analogs

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Popular Name: 2-amino-4-chloro-5-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-7-one 2-amino-4-chloro-5-(trifluoromet…

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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) 1.73 2.79 -5.72 3 5 0 85 264.594 1 ↓

Analogs

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Popular Name: 2-amino-8-isopropyl-4-methoxy-6-(6-methoxy-3-pyridyl)pyrido[2,3-d]pyrimidin-7-one 2-amino-8-isopropyl-4-methoxy-6-…

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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) 2.14 4.38 -10.59 2 8 0 105 341.371 4 ↓

Analogs

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Popular Name: 3-amino-N-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]propan 3-amino-N-[4-[[6-(2,6-dichloroph…

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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 5 0.35 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 239 0.28 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.32 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.33 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 350 0.27 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 3600 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 34 0.32 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 239 0.28 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 4.7 0.35 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 18 0.33 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 34 0.32 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 239 0.28 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 4.7 0.35 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 18 0.33 Binding ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 3600 0.23 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 350 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) 3.55 10.71 -61.94 5 8 1 117 484.367 6 ↓

Parameters Provided:

ring.id = 1164
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 = 1164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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