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Analogs

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Popular Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2-piperazin-1-yl-4-pyridyl)benzimidazol-1-yl]thiophene-2-car 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 8 0.29 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5900 0.19 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 25 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 8 0.29 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 8 0.29 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 25 0.27 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1400 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) 4.83 13.22 -57.35 4 8 1 103 560.103 7 ↓
Hi High (pH 8-9.5) 4.83 11.94 -15.91 3 8 0 98 559.095 7 ↓
Mid Mid (pH 6-8) 4.83 13.57 -113.88 5 8 2 104 561.111 7 ↓

Analogs

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Popular Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(4-methylpiperazin-1-yl)-4-pyridyl]benzimidazol-1-yl]thiop 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 2 0.30 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1100 0.21 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 21 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 2 0.30 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 2 0.30 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 21 0.27 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1100 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) 5.43 15.45 -52.48 3 8 1 91 574.13 7 ↓
Hi High (pH 8-9.5) 5.43 13.08 -15.9 2 8 0 90 573.122 7 ↓
Mid Mid (pH 6-8) 5.43 13.44 -42.86 3 8 1 91 574.13 7 ↓

Analogs

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Popular Name: 5-[5-[2-(4-methylpiperazin-1-yl)-4-pyridyl]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]e 5-[5-[2-(4-methylpiperazin-1-yl)…

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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) 5.64 15.68 -52.51 3 8 1 91 607.682 8 ↓
Hi High (pH 8-9.5) 5.64 13.33 -16.15 2 8 0 90 606.674 8 ↓
Mid Mid (pH 6-8) 5.64 13.68 -42.78 3 8 1 91 607.682 8 ↓

Parameters Provided:

ring.id = 190656
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 = 190656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=190656&filter.purchasability=annotated

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