UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44710153
44710153

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Popular Name: N-[3-[(3R,5R)-3,5-dimethyl-1-piperidyl]propyl]-4-(1H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzam N-[3-[(3R,5R)-3,5-dimethyl-1-pip…

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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) 3.97 11.2 -85.63 4 6 2 76 439.629 8 ↓
Hi High (pH 8-9.5) 3.97 10.38 -68.8 2 6 0 73 437.613 8 ↓

Analogs

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Popular Name: 6-Chloro-1H-imidazo[4,5-c]pyridine 6-Chloro-1H-imidazo[4,5-c]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) 1.35 2.34 -30.35 0 3 -1 40 152.564 0 ↓
Mid Mid (pH 6-8) 1.35 2.81 -9.91 1 3 0 42 153.572 0 ↓

Analogs

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Popular Name: BRD-K89271983-001-01-5 BRD-K89271983-001-01-5

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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) 2.87 6.02 -11.83 1 4 0 51 271.345 3 ↓
Mid Mid (pH 6-8) 2.87 6.5 -28 2 4 1 52 272.353 3 ↓
Mid Mid (pH 6-8) 2.87 6.06 -11.54 1 4 0 51 271.345 3 ↓

Analogs

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Popular Name: DNC005886 DNC005886

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 168 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 168 0.50 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 168 0.50 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) 2.12 3.24 -43.24 0 5 -1 66 246.253 1 ↓
Mid Mid (pH 6-8) 2.12 3.64 -15.12 1 5 0 67 247.261 1 ↓
Mid Mid (pH 6-8) 2.12 4.07 -32.69 2 5 1 69 248.269 1 ↓

Analogs

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Popular Name: 2-thiazol-4-yl-1H-imidazo[4,5-c]pyridine 2-thiazol-4-yl-1H-imidazo[4,5-c]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPM-1-B Methionine Aminopeptidase (cluster #1 Of 3), Bacterial Bacteria 1724 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPM_ECOLI P0AE18 Methionine Aminopeptidase, Ecoli 1724 0.58 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) 1.26 1.63 -45.17 0 4 -1 53 201.234 1 ↓
Lo Low (pH 4.5-6) 1.26 2.62 -43.84 2 4 1 56 203.25 1 ↓

Analogs

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Popular Name: 6-Bromo-1H-imidazo[4,5-c]pyridine 6-Bromo-1H-imidazo[4,5-c]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) 1.49 2.41 -30.55 0 3 -1 40 197.015 0 ↓
Mid Mid (pH 6-8) 1.49 2.92 -8.79 1 3 0 42 198.023 0 ↓

Analogs

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Popular Name: 3H-Imidazo[4,5-c]pyridine, 6-methoxy- 3H-Imidazo[4,5-c]pyridine, 6-met…

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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) 0.73 1.35 -39.99 2 4 1 52 150.161 1 ↓
Mid Mid (pH 6-8) 0.73 0.9 -8.81 1 4 0 51 149.153 1 ↓

Analogs

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Popular Name: 4-Methoxy-1H-imidazo[4,5-c]pyridine 4-Methoxy-1H-imidazo[4,5-c]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) 0.52 1.32 -37.98 2 4 1 52 150.161 1 ↓
Mid Mid (pH 6-8) 0.52 0.87 -12.07 1 4 0 51 149.153 1 ↓

Analogs

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Popular Name: 1H-Imidazo[4,5-c]pyridine, 7-methoxy- 1H-Imidazo[4,5-c]pyridine, 7-met…

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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) 0.54 1.16 -37.06 0 4 -1 49 148.145 1 ↓
Mid Mid (pH 6-8) 0.54 1.65 -9.16 1 4 0 51 149.153 1 ↓
Lo Low (pH 4.5-6) 0.54 2.11 -32.9 2 4 1 52 150.161 1 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octa N-[(1S)-1-(3-fluorophenyl)-3-[(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) 1.25 10.03 -124.24 3 7 2 83 539.721 7 ↓
Mid Mid (pH 6-8) 1.25 10.51 -211.76 4 7 3 84 540.729 7 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octa N-[(1R)-1-(3-fluorophenyl)-3-[(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) 1.25 10.02 -133.3 3 7 2 83 539.721 7 ↓
Mid Mid (pH 6-8) 1.25 10.5 -225.98 4 7 3 84 540.729 7 ↓

Analogs

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Popular Name: 1-[(2S)-2-(3H-imidazo[4,5-c]pyridine-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one 1-[(2S)-2-(3H-imidazo[4,5-c]pyri…

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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) 3.82 11.34 -51.58 0 6 -1 77 423.496 6 ↓
Lo Low (pH 4.5-6) 3.82 11.89 -41.42 1 6 0 79 424.504 6 ↓

Analogs

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Popular Name: 2-[(1R)-1,2-dimethylpropyl]-3H-imidazo[4,5-c]pyridine 2-[(1R)-1,2-dimethylpropyl]-3H-i…

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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) 2.07 3.75 -36.88 0 3 -1 40 188.254 2 ↓
Mid Mid (pH 6-8) 2.07 4.48 -7.51 1 3 0 42 189.262 2 ↓
Lo Low (pH 4.5-6) 2.07 4.94 -32.84 2 3 1 43 190.27 2 ↓

Analogs

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Popular Name: 2-[(1S)-1,2-dimethylpropyl]-3H-imidazo[4,5-c]pyridine 2-[(1S)-1,2-dimethylpropyl]-3H-i…

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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) 2.07 3.75 -36.84 0 3 -1 40 188.254 2 ↓
Mid Mid (pH 6-8) 2.07 4.48 -7.48 1 3 0 42 189.262 2 ↓
Lo Low (pH 4.5-6) 2.07 4.94 -32.82 2 3 1 43 190.27 2 ↓

Analogs

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Popular Name: 2-(methylsulfonylmethyl)-3H-imidazo[4,5-c]pyridine 2-(methylsulfonylmethyl)-3H-imid…

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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) -0.19 -0.82 -50.31 0 5 -1 74 210.238 2 ↓
Mid Mid (pH 6-8) -0.19 -0.35 -21.14 1 5 0 76 211.246 2 ↓

Analogs

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Popular Name: 2-(1-methyl-1-methylsulfonyl-ethyl)-3H-imidazo[4,5-c]pyridine 2-(1-methyl-1-methylsulfonyl-eth…

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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) 0.62 0.25 -52.12 0 5 -1 74 238.292 2 ↓
Mid Mid (pH 6-8) 0.62 0.73 -23.13 1 5 0 76 239.3 2 ↓

Analogs

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Popular Name: 2-[(2S)-tetrahydrothiophen-2-yl]-3H-imidazo[4,5-c]pyridine 2-[(2S)-tetrahydrothiophen-2-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) 1.32 4.02 -38.73 0 3 -1 40 204.278 1 ↓
Mid Mid (pH 6-8) 1.32 4.58 -6.64 1 3 0 42 205.286 1 ↓
Lo Low (pH 4.5-6) 1.32 5.03 -33.19 2 3 1 43 206.294 1 ↓

Analogs

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Popular Name: 2-[(2R)-tetrahydrothiophen-2-yl]-3H-imidazo[4,5-c]pyridine 2-[(2R)-tetrahydrothiophen-2-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) 1.32 4.07 -38.85 0 3 -1 40 204.278 1 ↓
Mid Mid (pH 6-8) 1.32 4.54 -9.53 1 3 0 42 205.286 1 ↓
Lo Low (pH 4.5-6) 1.32 4.99 -35.62 2 3 1 43 206.294 1 ↓

Analogs

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Popular Name: 2-(2-methylsulfanylethyl)-3H-imidazo[4,5-c]pyridine 2-(2-methylsulfanylethyl)-3H-imi…

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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) 1.14 3.64 -34.91 0 3 -1 40 192.267 3 ↓
Mid Mid (pH 6-8) 1.14 4.14 -7.73 1 3 0 42 193.275 3 ↓
Lo Low (pH 4.5-6) 1.14 5.01 -98.17 3 3 2 44 195.291 3 ↓

Analogs

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Popular Name: 2-[(3S)-tetrahydrothiophen-3-yl]-3H-imidazo[4,5-c]pyridine 2-[(3S)-tetrahydrothiophen-3-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) 1.07 3.77 -35.53 0 3 -1 40 204.278 1 ↓
Mid Mid (pH 6-8) 1.07 4.38 -7.49 1 3 0 42 205.286 1 ↓
Lo Low (pH 4.5-6) 1.07 5.23 -100.34 3 3 2 44 207.302 1 ↓

Analogs

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Popular Name: 2-[(3R)-tetrahydrothiophen-3-yl]-3H-imidazo[4,5-c]pyridine 2-[(3R)-tetrahydrothiophen-3-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) 1.07 3.87 -34.26 0 3 -1 40 204.278 1 ↓
Mid Mid (pH 6-8) 1.07 4.44 -7.69 1 3 0 42 205.286 1 ↓
Lo Low (pH 4.5-6) 1.07 5.29 -102 3 3 2 44 207.302 1 ↓

Analogs

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Popular Name: 2-(methylsulfanylmethyl)-3H-imidazo[4,5-c]pyridine 2-(methylsulfanylmethyl)-3H-imid…

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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) 0.93 2.85 -37.23 0 3 -1 40 178.24 2 ↓
Mid Mid (pH 6-8) 0.93 3.32 -9.11 1 3 0 42 179.248 2 ↓

Analogs

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Popular Name: 2-(3-methoxy-5-methylsulfanyl-2-thienyl)-3H-imidazo[4,5-c]pyridine 2-(3-methoxy-5-methylsulfanyl-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) 2.94 4.49 -44.08 0 4 -1 49 276.366 3 ↓
Mid Mid (pH 6-8) 2.94 4.98 -10.87 1 4 0 51 277.374 3 ↓

Parameters Provided:

ring.id = 47978
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 = 47978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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