UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[3-chloro-5-[6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]benzamide 2-[3-chloro-5-[6-[[(1S)-1-phenyl…

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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) 5.62 11.09 -15.23 3 6 0 86 467.96 6 ↓
Lo Low (pH 4.5-6) 5.62 11.56 -42.63 4 6 1 87 468.968 6 ↓

Analogs

40918210
40918210

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Popular Name: 1-(3-chlorophenyl)-3-methyl-N-[(1R)-1-phenylethyl]pyrazolo[4,3-c]pyridin-6-amine 1-(3-chlorophenyl)-3-methyl-N-[(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 121 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 121 0.37 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 121 0.37 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) 5.12 11.32 -9.93 1 4 0 43 362.864 4 ↓
Lo Low (pH 4.5-6) 5.12 11.76 -40.31 2 4 1 44 363.872 4 ↓

Analogs

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Popular Name: 2-[[2-[3-(trifluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene 2-[[2-[3-(trifluoromethyl)pyrazo…

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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) 2.24 4.24 -17.13 3 7 0 103 423.42 5 ↓

Analogs

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Popular Name: 4-chloro-1H-pyrazolo[4,3-c]pyridine 4-chloro-1H-pyrazolo[4,3-c]pyridine

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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) 1.33 1.82 -5.98 1 3 0 42 153.572 0 ↓

Analogs

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Popular Name: (3R)-3-amino-1-[(3-chloro-1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]pyrrolidine-3-carboxylic (3R)-3-amino-1-[(3-chloro-1H-pyr…

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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) -2.02 0.15 -37.63 4 7 0 113 295.73 3 ↓
Lo Low (pH 4.5-6) -2.02 2.67 -87.42 5 7 1 114 296.738 3 ↓

Analogs

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Popular Name: (3S)-3-amino-1-[(3-chloro-1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]pyrrolidine-3-carboxylic (3S)-3-amino-1-[(3-chloro-1H-pyr…

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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) -2.02 0.28 -38.8 4 7 0 113 295.73 3 ↓
Lo Low (pH 4.5-6) -2.02 2.73 -82.98 5 7 1 114 296.738 3 ↓

Parameters Provided:

ring.id = 77022
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 = 77022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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