UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-amino-5-(4-pyridyl)benzamide 2-amino-5-(4-pyridyl)benzamide

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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) 0.67 1.16 -9.55 4 4 0 82 213.24 2 ↓
Mid Mid (pH 6-8) 0.67 1.62 -41.63 5 4 1 83 214.248 2 ↓

Analogs

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Popular Name: 2-[2-(2-amino-3-cyano-6-isopropyl-4-pyridyl)-4-chloro-phenoxy]acetamide 2-[2-(2-amino-3-cyano-6-isopropy…

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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) 2.84 5.14 -15.42 4 6 0 115 344.802 5 ↓

Analogs

39328040
39328040
39328041
39328041
39328042
39328042
39328043
39328043
39328044
39328044

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Popular Name: 2-amino-6-ethylsulfanyl-4-(p-tolyl)pyridine-3,5-dicarbonitrile 2-amino-6-ethylsulfanyl-4-(p-tol…

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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) 3.40 8.22 -8.57 2 4 0 86 294.383 3 ↓

Analogs

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Popular Name: 2-amino-6-tert-butyl-4-[3-(2-hydroxyethoxy)phenyl]pyridine-3-carbonitrile 2-amino-6-tert-butyl-4-[3-(2-hyd…

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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) 3.52 4.96 -12.18 3 5 0 92 311.385 5 ↓

Analogs

32265682
32265682

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Popular Name: BRD-K52383807-001-01-5 BRD-K52383807-001-01-5

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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) 3.77 7.25 -8.07 2 4 0 72 281.359 4 ↓

Analogs

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Popular Name: Ethyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methylnicotinate Ethyl 2-((2-aminoethoxy)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) 2.87 6.84 -45.68 3 5 1 76 349.838 8 ↓
Hi High (pH 8-9.5) 2.87 6.39 -11.37 2 5 0 74 348.83 8 ↓

Analogs

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Popular Name: methyl 4-(2,3-dichloro-4-pyridinyl)benzenecarboxylate methyl 4-(2,3-dichloro-4-pyridin…

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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) 4.24 7.75 -9.11 0 3 0 39 282.126 3 ↓

Analogs

31997466
31997466

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Popular Name: 4-(4-tert-butylphenyl)pyridine 4-(4-tert-butylphenyl)pyridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-2-E Kinesin-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 1000 0.53 Binding ≤ 1μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 1000 0.53 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) 4.15 8.47 -4.49 0 1 0 13 211.308 2 ↓
Lo Low (pH 4.5-6) 4.15 8.75 -33 1 1 1 14 212.316 2 ↓

Analogs

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Popular Name: 4-(4-Chloro-phenyl)-pyridine 4-(4-Chloro-phenyl)-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) 3.12 6.67 -4.88 0 1 0 13 189.645 1 ↓
Lo Low (pH 4.5-6) 3.12 6.95 -36.19 1 1 1 14 190.653 1 ↓

Analogs

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Popular Name: (2R)-2-[3-fluoro-4-(4-pyridyl)phenyl]propanoic (2R)-2-[3-fluoro-4-(4-pyridyl)ph…

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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) 2.76 7.31 -48.66 0 3 -1 53 244.245 3 ↓
Lo Low (pH 4.5-6) 2.76 7.59 -69.43 1 3 0 54 245.253 3 ↓

Analogs

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Popular Name: (2S)-2-[3-fluoro-4-(4-pyridyl)phenyl]propanoic (2S)-2-[3-fluoro-4-(4-pyridyl)ph…

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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) 2.76 7.31 -48.12 0 3 -1 53 244.245 3 ↓
Lo Low (pH 4.5-6) 2.76 7.59 -68.87 1 3 0 54 245.253 3 ↓

Analogs

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Popular Name: 2-chloro-6-(dimethylamino)-4-phenyl-pyridine-3,5-dicarbonitrile 2-chloro-6-(dimethylamino)-4-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 10000 0.35 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) 3.27 8.84 -5.31 0 4 0 64 282.734 2 ↓

Analogs

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Popular Name: 4-(4-methoxyphenyl)pyridine-3-carbaldehyde 4-(4-methoxyphenyl)pyridine-3-ca…

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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 1.32 -7.51 0 3 0 39 213.236 3 ↓

Analogs

34336480
34336480

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Popular Name: 4-(p-tolyl)nicotinaldehyde 4-(p-tolyl)nicotinaldehyde

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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) 2.66 6.6 -6.33 0 2 0 30 197.237 2 ↓

Analogs

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Popular Name: 2-[2-(dimethylamino)vinyl]-4-(2-methoxyphenyl)-6-methyl-3,5-pyridinedicarbonitrile 2-[2-(dimethylamino)vinyl]-4-(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) 2.95 8.82 -10.15 0 5 0 73 318.38 4 ↓
Mid Mid (pH 6-8) 2.95 10.14 -9.26 0 5 0 73 318.38 4 ↓

Analogs

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Popular Name: 2-Bromo-4-phenyl-nicotinic acid 2-Bromo-4-phenyl-nicotinic acid

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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) 3.10 7.07 -46.24 0 3 -1 53 277.097 2 ↓

Analogs

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Popular Name: 2-Bromo-4-phenyl-nicotinic acid ethyl ester 2-Bromo-4-phenyl-nicotinic acid …

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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) 3.73 8.37 -9.27 0 3 0 39 306.159 4 ↓

Analogs

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Popular Name: ethyl 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) 2.56 6.21 -6.62 2 4 0 65 242.278 4 ↓
Lo Low (pH 4.5-6) 2.56 6.67 -38.02 3 4 1 66 243.286 4 ↓

Analogs

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Popular Name: methyl 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) 2.18 5.29 -6.88 2 4 0 65 228.251 3 ↓
Lo Low (pH 4.5-6) 2.18 5.74 -38.26 3 4 1 66 229.259 3 ↓

Analogs

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Popular Name: propyl propyl

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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) 3.06 7.02 -6.41 2 4 0 65 256.305 5 ↓
Lo Low (pH 4.5-6) 3.06 7.46 -37.86 3 4 1 66 257.313 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 2.92 6.92 -6.67 2 4 0 65 256.305 4 ↓
Lo Low (pH 4.5-6) 2.92 7.38 -37.91 3 4 1 66 257.313 4 ↓

Analogs

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Popular Name: 2-methyl-4-phenylnicotinic acid 2-methyl-4-phenylnicotinic acid

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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) 2.38 7.45 -52.15 0 3 -1 53 212.228 2 ↓
Lo Low (pH 4.5-6) 2.38 7.87 -50.47 1 3 0 54 213.236 2 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.43 8.77 -16.3 1 6 0 72 355.438 6 ↓
Lo Low (pH 4.5-6) 3.43 9.22 -41.22 2 6 1 73 356.446 6 ↓

Analogs

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Popular Name: 4-(2-Methylphenyl)pyridine-2-carboxylic acid 4-(2-Methylphenyl)pyridine-2-car…

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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) 2.87 7.37 -53.7 0 3 -1 53 212.228 2 ↓
Lo Low (pH 4.5-6) 2.87 7.78 -34.63 1 3 0 54 213.236 2 ↓

Analogs

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Popular Name: 4-(3-Methylphenyl)pyridine-2-carboxylic acid 4-(3-Methylphenyl)pyridine-2-car…

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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) 2.90 7.39 -54.26 0 3 -1 53 212.228 2 ↓
Lo Low (pH 4.5-6) 2.90 7.8 -35.55 1 3 0 54 213.236 2 ↓

Analogs

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Popular Name: 4-(4-Methylphenyl)pyridine-2-carboxylic acid 4-(4-Methylphenyl)pyridine-2-car…

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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) 2.92 7.4 -54.6 0 3 -1 53 212.228 2 ↓
Lo Low (pH 4.5-6) 2.92 7.81 -35.89 1 3 0 54 213.236 2 ↓

Analogs

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Popular Name: YA-6046 YA-6046

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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) 1.52 4.6 -55.09 2 4 -1 79 213.216 2 ↓
Lo Low (pH 4.5-6) 1.52 5.01 -36.09 3 4 0 80 214.224 2 ↓

Analogs

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Popular Name: YA-6063 YA-6063

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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) 2.21 4.2 -52.54 1 4 -1 73 214.2 2 ↓
Lo Low (pH 4.5-6) 2.21 4.61 -32.54 2 4 0 74 215.208 2 ↓

Analogs

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Popular Name: YA-6080 YA-6080

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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) 1.97 3.87 -53.88 1 4 -1 73 214.2 2 ↓
Lo Low (pH 4.5-6) 1.97 4.28 -36.15 2 4 0 74 215.208 2 ↓

Analogs

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Popular Name: YA-6097 YA-6097

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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) 1.99 3.88 -55.1 1 4 -1 73 214.2 2 ↓
Mid Mid (pH 6-8) 1.99 4.29 -38.15 2 4 0 74 215.208 2 ↓

Analogs

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Popular Name: YA-6182 YA-6182

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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) 2.20 7.11 -53.01 0 4 -1 77 223.211 2 ↓
Lo Low (pH 4.5-6) 2.20 7.53 -37.72 1 4 0 78 224.219 2 ↓

Analogs

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Popular Name: YA-6199 YA-6199

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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) 2.23 7.13 -54.47 0 4 -1 77 223.211 2 ↓
Lo Low (pH 4.5-6) 2.23 7.53 -41.55 1 4 0 78 224.219 2 ↓

Analogs

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Popular Name: YA-6216 YA-6216

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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) 2.21 6.44 -51.8 0 4 -1 70 226.211 3 ↓
Lo Low (pH 4.5-6) 2.21 6.84 -37.24 1 4 0 71 227.219 3 ↓

Analogs

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Popular Name: YA-6233 YA-6233

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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 6.45 -56.82 0 4 -1 70 226.211 3 ↓
Lo Low (pH 4.5-6) 2.24 6.86 -43.14 1 4 0 71 227.219 3 ↓

Analogs

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Popular Name: YA-6250 YA-6250

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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) 2.26 6.46 -60.58 0 4 -1 70 226.211 3 ↓
Lo Low (pH 4.5-6) 2.26 6.86 -44.79 1 4 0 71 227.219 3 ↓

Analogs

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Popular Name: YA-6267 YA-6267

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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) 3.27 7.99 -53.6 0 3 -1 53 226.255 2 ↓
Lo Low (pH 4.5-6) 3.27 8.4 -34.32 1 3 0 54 227.263 2 ↓

Analogs

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Popular Name: YA-6284 YA-6284

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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) 3.30 8.08 -53.76 0 3 -1 53 226.255 2 ↓
Lo Low (pH 4.5-6) 3.30 8.49 -34.58 1 3 0 54 227.263 2 ↓

Analogs

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Popular Name: YA-6301 YA-6301

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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) 3.39 8.17 -54.35 0 3 -1 53 226.255 3 ↓
Lo Low (pH 4.5-6) 3.39 8.58 -35.76 1 3 0 54 227.263 3 ↓

Analogs

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Popular Name: 4-(2,4-Dimethylphenyl)picolinic acid 4-(2,4-Dimethylphenyl)picolinic …

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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) 3.30 8.04 -53.71 0 3 -1 53 226.255 2 ↓
Lo Low (pH 4.5-6) 3.30 8.45 -34.58 1 3 0 54 227.263 2 ↓

Analogs

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Popular Name: YA-6335 YA-6335

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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) 3.30 8.05 -54.67 0 3 -1 53 226.255 2 ↓
Lo Low (pH 4.5-6) 3.30 8.46 -35.59 1 3 0 54 227.263 2 ↓

Analogs

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Popular Name: YA-6352 YA-6352

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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) 1.76 4.21 -53.29 1 4 -1 73 228.227 3 ↓
Lo Low (pH 4.5-6) 1.76 4.62 -36.75 2 4 0 74 229.235 3 ↓

Analogs

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Popular Name: YA-6369 YA-6369

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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) 1.79 4.04 -55.79 1 4 -1 73 228.227 3 ↓
Lo Low (pH 4.5-6) 1.79 4.45 -37.03 2 4 0 74 229.235 3 ↓

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Popular Name: YA-6386 YA-6386

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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) 1.81 4.05 -56.48 1 4 -1 73 228.227 3 ↓
Lo Low (pH 4.5-6) 1.81 4.47 -38.35 2 4 0 74 229.235 3 ↓

Analogs

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Popular Name: YA-6403 YA-6403

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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) 2.48 6.35 -54.96 0 4 -1 62 228.227 3 ↓
Lo Low (pH 4.5-6) 2.48 6.76 -32.73 1 4 0 63 229.235 3 ↓

Analogs

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Popular Name: 4-(3-Methoxyphenyl)pyridine-2-carboxylic acid 4-(3-Methoxyphenyl)pyridine-2-ca…

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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) 2.50 6.02 -53.52 0 4 -1 62 228.227 3 ↓
Lo Low (pH 4.5-6) 2.50 6.43 -34.74 1 4 0 63 229.235 3 ↓

Analogs

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Popular Name: 4-(4-Methoxyphenyl)pyridine-2-carboxylic acid 4-(4-Methoxyphenyl)pyridine-2-ca…

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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) 2.53 6.03 -55.35 0 4 -1 62 228.227 3 ↓
Lo Low (pH 4.5-6) 2.53 6.44 -37.96 1 4 0 63 229.235 3 ↓

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Popular Name: YA-6454 YA-6454

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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) 3.01 7.62 -58.06 0 3 -1 53 230.218 2 ↓
Lo Low (pH 4.5-6) 3.01 8.03 -39.06 1 3 0 54 231.226 2 ↓

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Popular Name: YA-6471 YA-6471

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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) 3.01 7.62 -57.74 0 3 -1 53 230.218 2 ↓
Lo Low (pH 4.5-6) 3.01 8.03 -38.53 1 3 0 54 231.226 2 ↓

Analogs

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Popular Name: YA-6488 YA-6488

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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) 2.99 7.45 -51.21 0 3 -1 53 230.218 2 ↓
Lo Low (pH 4.5-6) 2.99 7.86 -34.96 1 3 0 54 231.226 2 ↓

Analogs

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Popular Name: YA-6505 YA-6505

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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) 3.01 7.43 -57.05 0 3 -1 53 230.218 2 ↓
Lo Low (pH 4.5-6) 3.01 7.84 -40.72 1 3 0 54 231.226 2 ↓

Parameters Provided:

ring.id = 5286
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 = 5286 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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