UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2Z,5Z)-2-allylimino-5-(1-methyl-2-quinolylidene)-3-(p-tolylsulfonyl)thiazolidin-4-one (2Z,5Z)-2-allylimino-5-(1-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) 5.63 -2.56 -20.01 0 6 0 73 451.573 4 ↓

Analogs

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Popular Name: 3-[2-[(E)-(1,6-dimethyl-2-quinolylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic 3-[2-[(E)-(1,6-dimethyl-2-quinol…

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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) -1.24 9.93 -46.02 0 5 0 66 426.563 5 ↓

Analogs

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Popular Name: 3-[(2E)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-6-methyl-1-quinolyl]propane-1-sulfonic 3-[(2E)-2-[(1-ethyl-6-methyl-qui…

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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) -0.35 12.41 -49.03 0 5 0 66 448.588 6 ↓

Analogs

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Popular Name: 3-[(2E)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-8-methyl-1-quinolyl]propane-1-sulfonic 3-[(2E)-2-[(1-ethyl-6-methyl-qui…

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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) -0.37 12.22 -47.73 0 5 0 66 448.588 6 ↓

Analogs

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Popular Name: (2E)-1-ethyl-7-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylene]quinoline (2E)-1-ethyl-7-methyl-2-[(1-meth…

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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) -0.43 11.9 -26.61 0 2 1 9 277.391 2 ↓

Analogs

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Popular Name: (5Z)-5-[(2E)-2-(1-ethyl-2-quinolylidene)ethylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(2E)-2-(1-ethyl-2-quinol…

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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) 3.13 6.68 -67.66 0 3 -1 41 313.427 2 ↓

Analogs

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Popular Name: (5Z)-5-[2-(1-ethyl-2-quinolylidene)ethylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[2-(1-ethyl-2-quinolylide…

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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) 3.13 6.55 -76.35 0 3 -1 41 313.427 2 ↓

Analogs

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Popular Name: 3-amino-5-(1-ethyl-2(1H)-quinolinylidene)-2-thioxo-1,3-thiazolidin-4-one 3-amino-5-(1-ethyl-2(1H)-quinoli…

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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) 2.27 6.85 -15.38 2 4 0 53 303.412 1 ↓

Analogs

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Popular Name: 6-[[1-ethyl-2-[(E,3E)-3-(1-ethyl-2-quinolylidene)prop-1-enyl]quinolin-1-ium-6-yl]amino]-6-oxo-hexano 6-[[1-ethyl-2-[(E,3E)-3-(1-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) 2.35 16.5 -62.39 1 6 0 78 495.623 10 ↓

Analogs

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Popular Name: 4-(6-methyl-4-phenyl-2-quinolinyl)phenol 4-(6-methyl-4-phenyl-2-quinoliny…

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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) 5.85 11.24 -34.99 1 2 0 33 311.384 1 ↓
Mid Mid (pH 6-8) 5.80 9.74 -8.8 1 2 0 33 311.384 2 ↓
Lo Low (pH 4.5-6) 5.80 -0.19 -27.06 2 2 1 34 312.392 2 ↓

Analogs

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Popular Name: 5-(1-ethyl-2-quinolylidene)-3-propyl-2-thioxo-thiazolidin-4-one 5-(1-ethyl-2-quinolylidene)-3-pr…

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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) 3.76 -0.16 -14.03 0 3 0 26 330.478 3 ↓

Analogs

4494401
4494401

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Popular Name: (2Z)-2-[(2E)-2-(1-ethyl-2-quinolylidene)ethylidene]thiazolo[3,2-a]benzimidazol-1-one (2Z)-2-[(2E)-2-(1-ethyl-2-quinol…

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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) 4.56 12.72 -21.12 0 4 0 39 371.465 2 ↓

Analogs

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Popular Name: (5Z)-3-allyl-5-(1-ethyl-6-methyl-2-quinolylidene)-2-thioxo-thiazolidin-4-one (5Z)-3-allyl-5-(1-ethyl-6-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) 3.95 10.87 -13.39 0 3 0 27 342.489 3 ↓

Analogs

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Popular Name: 5-(1-ethyl-6-methoxy-2(1H)-quinolinylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one 5-(1-ethyl-6-methoxy-2(1H)-quino…

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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) 4.19 11.4 -18.58 0 4 0 36 394.521 3 ↓

Analogs

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Popular Name: (5Z)-5-(1-ethyl-2-quinolylidene)-3-(4-methoxyphenyl)-2-thioxo-thiazolidin-4-one (5Z)-5-(1-ethyl-2-quinolylidene)…

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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) 4.21 11.4 -18.1 0 4 0 36 394.521 3 ↓

Analogs

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Popular Name: 1-isopropyl-4-[(Z)-(1-methyl-2-quinolylidene)methyl]quinolin-1-ium 1-isopropyl-4-[(Z)-(1-methyl-2-q…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80055-2-O CAKI-1 (Kidney Carcinoma Cells) (cluster #2 Of 2), Other Other 51 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80055 Z80055 CAKI-1 (Kidney Carcinoma Cells) 51 0.41 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) 0.53 13.52 -22.5 0 2 1 9 327.451 2 ↓

Parameters Provided:

ring.id = 40578
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 = 40578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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