UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[3-(3,5-dichloro-1-hydroxy-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[3-(3,5-dichloro-1-hydroxy-4-p…

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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) 2.30 6.77 -62.83 1 10 -1 150 384.111 2 ↓
Lo Low (pH 4.5-6) 2.30 5.79 -18.69 2 10 0 147 385.119 2 ↓

Analogs

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Popular Name: 5-[(3Z)-3-(2-chloro-1-hydroxy-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[(3Z)-3-(2-chloro-1-hydroxy-4-…

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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) 1.89 5.47 -78.03 1 10 -1 150 349.666 2 ↓
Lo Low (pH 4.5-6) 1.89 4.67 -101.39 2 10 0 147 350.674 2 ↓

Analogs

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Popular Name: 5-[(3E)-3-(1-hydroxy-2-morpholino-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[(3E)-3-(1-hydroxy-2-morpholin…

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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) 1.16 5.03 -119.08 2 12 0 159 401.335 3 ↓
Mid Mid (pH 6-8) 1.16 6.01 -81.51 1 12 -1 162 400.327 3 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridyl]-1,3-dihydroimidazol-2-one 4-(4-fluorophenyl)-5-[2-[[(1S)-1…

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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 9.42 -40.1 4 5 1 75 375.427 4 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)-5-[2-[[(1R)-1-phenylethyl]amino]-4-pyridyl]-1,3-dihydroimidazol-2-one 4-(4-fluorophenyl)-5-[2-[[(1R)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 324 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 324 0.32 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 324 0.32 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) 4.19 9.41 -40.08 4 5 1 75 375.427 4 ↓

Analogs

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Popular Name: 2-[2,6-dimethyl-1-(3-pyridyl)-4-pyridylidene]propanedinitrile 2-[2,6-dimethyl-1-(3-pyridyl)-4-…

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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) 1.68 8.2 -15.56 0 4 0 65 248.289 1 ↓
Lo Low (pH 4.5-6) 1.68 8.49 -64.92 1 4 1 67 249.297 1 ↓

Analogs

31351046
31351046
31351048
31351048

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Popular Name: 6-ethoxy-2-[(E,3Z)-3-(6-ethoxy-1-ethyl-2-methyl-4-quinolylidene)prop-1-enyl]-1-ethyl-4-methyl-quinol 6-ethoxy-2-[(E,3Z)-3-(6-ethoxy-1…

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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) 3.92 16.89 -21.06 0 4 1 27 469.649 8 ↓

Analogs

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Popular Name: 1-methyl-4-methylene-3-nitro-quinoline 1-methyl-4-methylene-3-nitro-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) 2.39 7.04 -20.66 0 4 0 51 202.213 1 ↓

Analogs

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Popular Name: 4-(2-hydroxy-3,4-dimethoxy-phenyl)-5,6-dimethyl-pyridine-3-carbonitrile 4-(2-hydroxy-3,4-dimethoxy-pheny…

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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) 2.55 4.86 -11.16 1 5 0 75 284.315 3 ↓
Lo Low (pH 4.5-6) 2.55 5.13 -43.9 2 5 1 77 285.323 3 ↓

Analogs

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Popular Name: 4-[3-(2,6-dimethyl-4-pyridyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethyl-pyridine 4-[3-(2,6-dimethyl-4-pyridyl)-1H…

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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) 2.80 7.31 -39.03 1 5 0 67 279.347 1 ↓

Analogs

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Popular Name: 2,6-dimethyl-4-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]pyridine 2,6-dimethyl-4-[5-(4-pyridyl)-1H…

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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) 1.92 6.09 -37.83 1 5 0 67 251.293 1 ↓

Analogs

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Popular Name: 1-hydroxy-4-(5-phenyl-1,2,4-triazol-3-ylidene)pyridine 1-hydroxy-4-(5-phenyl-1,2,4-tria…

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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) 2.52 5.72 -42.84 1 5 0 64 238.25 1 ↓

Analogs

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Popular Name: 5-(1-benzyl-2-phenyl-5,6,7,8-tetrahydroquinolin-4-ylidene)-1,3-dimethyl-barbituric-acid 5-(1-benzyl-2-phenyl-5,6,7,8-tet…

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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) 4.29 1.53 -21.44 0 6 0 66 453.542 3 ↓

Analogs

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Popular Name: 5-[1-(2-furfuryl)-2-phenyl-5,6,7,8-tetrahydroquinolin-4-ylidene]-1,3-dimethyl-barbituric-acid 5-[1-(2-furfuryl)-2-phenyl-5,6,7…

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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) 3.54 2.05 -20.57 0 7 0 79 443.503 3 ↓

Analogs

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Popular Name: 3-ethyl-4-[1-(2-methoxyethyl)-2,6-dimethyl-4-pyridylidene]-2-thioxo-thiazolidin-5-one 3-ethyl-4-[1-(2-methoxyethyl)-2,…

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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) 2.11 8.22 -50.87 1 4 1 36 325.479 4 ↓
Mid Mid (pH 6-8) 2.11 8.16 -30.56 0 4 0 36 324.471 4 ↓

Analogs

14558526
14558526
14558529
14558529
14558532
14558532

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Popular Name: BRD-A46352604-001-01-6 BRD-A46352604-001-01-6

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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) 4.10 16.75 -57.02 0 7 -1 106 474.961 10 ↓

Analogs

14558529
14558529
14558532
14558532
14558523
14558523

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Popular Name: BRD-A46352604-001-01-6 BRD-A46352604-001-01-6

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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) 4.10 16.75 -57.05 0 7 -1 106 474.961 10 ↓

Analogs

14558532
14558532
14558523
14558523
14558526
14558526

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Popular Name: BRD-A46352604-001-01-6 BRD-A46352604-001-01-6

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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) 4.10 15.77 -55.78 0 7 -1 106 474.961 10 ↓

Analogs

14558523
14558523
14558526
14558526

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Popular Name: BRD-A46352604-001-01-6 BRD-A46352604-001-01-6

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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) 4.10 15.77 -55.88 0 7 -1 106 474.961 10 ↓

Analogs

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Popular Name: 3-[[3-[2-(ethylamino)-4-pyridyl]-1H-1,2,4-triazol-5-yl]methyl]-1-methyl-isothiourea 3-[[3-[2-(ethylamino)-4-pyridyl]…

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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) 0.65 4.29 -47.1 5 7 1 92 292.392 6 ↓
Hi High (pH 8-9.5) 1.15 4.6 -96.43 4 7 -1 94 290.376 4 ↓
Hi High (pH 8-9.5) 1.15 5.19 -41.28 5 7 0 95 291.384 4 ↓

Analogs

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Popular Name: 4-(5-benzyl-1H-1,2,4-triazol-3-yl)-N-ethyl-pyridin-2-amine 4-(5-benzyl-1H-1,2,4-triazol-3-y…

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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) 2.86 8.25 -39.27 2 5 0 66 279.347 4 ↓
Mid Mid (pH 6-8) 2.86 8.47 -40.16 3 5 1 68 280.355 4 ↓

Parameters Provided:

ring.id = 14580
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 = 14580 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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