UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[5-(2-chloro-4-pyridyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2- 5-[5-(2-chloro-4-pyridyl)benzimi…

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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 4 0.32 Binding ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 365 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 4 0.32 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 4 0.32 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 365 0.24 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) 6.33 12.65 -15.15 2 6 0 83 542.97 7 ↓
Lo Low (pH 4.5-6) 6.33 13.13 -51.2 3 6 1 84 543.978 7 ↓

Analogs

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Popular Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridyl]benzimidazol-1-yl]thiophen 3-[(1R)-1-(2-chlorophenyl)ethoxy…

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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 1 0.34 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.25 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3700 0.21 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 14 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.34 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.34 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 14 0.30 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 200 0.25 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3700 0.21 ADME/T ≤ 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) 4.66 9.62 -43.48 5 8 1 117 535.049 9 ↓
Mid Mid (pH 6-8) 4.66 9.14 -17.75 4 8 0 115 534.041 9 ↓
Lo Low (pH 4.5-6) 4.66 10.09 -96.27 6 8 2 118 536.057 9 ↓

Analogs

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Popular Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-methylsulfonylethylamino)-4-pyridyl]benzimidazol-1-yl]t 3-[(1R)-1-(2-chlorophenyl)ethoxy…

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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 1 0.32 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.20 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3500 0.19 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 39 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.32 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.32 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 39 0.26 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 1700 0.20 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3500 0.19 ADME/T ≤ 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) 4.69 10 -25.13 3 9 0 129 596.134 10 ↓
Mid Mid (pH 6-8) 4.69 10.47 -55.61 4 9 1 130 597.142 10 ↓
Lo Low (pH 4.5-6) 4.69 10.96 -107.81 5 9 2 132 598.15 10 ↓

Analogs

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Popular Name: 5-[5-(2-amino-4-pyridyl)benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-c 5-[5-(2-amino-4-pyridyl)benzimid…

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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) 5.13 11.45 -44.34 5 7 1 110 524.548 7 ↓
Mid Mid (pH 6-8) 5.13 10.97 -16.02 4 7 0 109 523.54 7 ↓
Lo Low (pH 4.5-6) 5.13 11.92 -95.29 6 7 2 112 525.556 7 ↓

Parameters Provided:

ring.id = 187159
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 = 187159 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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