UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]phenoxy]acetamide 2-[3-[(1-methyl-6,7-dihydro-4H-i…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.36 5.23 -40.96 3 6 1 75 301.37 5 ↓
Hi High (pH 8-9.5) -0.36 4.77 -18.95 2 6 0 73 300.362 5 ↓
Lo Low (pH 4.5-6) -0.36 6.99 -48.43 3 6 1 75 301.37 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-bromo-4-methoxy-phenyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine 5-[(3-bromo-4-methoxy-phenyl)met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.67 7.78 -34.68 1 4 1 32 337.241 3 ↓
Hi High (pH 8-9.5) 1.67 7.32 -11.14 0 4 0 30 336.233 3 ↓
Lo Low (pH 4.5-6) 1.67 9.54 -46.48 1 4 1 31 337.241 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-fluorophenyl)-2-(2-isopropyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)acetamide (2S)-2-(4-fluorophenyl)-2-(2-iso…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.94 5.82 -30.41 3 5 1 65 331.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-fluorophenyl)-2-(2-isopropyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)acetamide (2R)-2-(4-fluorophenyl)-2-(2-iso…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.94 6.01 -29.55 3 5 1 65 331.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-isopropyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzonitrile 2-[(2-isopropyl-1-methyl-6,7-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.57 9.2 -27.3 1 4 1 46 295.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-isopropyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzamide 3-[(2-isopropyl-1-methyl-6,7-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.65 5.53 -30.94 3 5 1 65 313.425 4 ↓
Lo Low (pH 4.5-6) 1.65 7.2 -45.55 3 5 1 65 313.425 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine 1-methyl-5-[[3-(2,2,2-trifluoroe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.83 8.51 -34.25 1 4 1 32 326.342 5 ↓
Hi High (pH 8-9.5) 1.83 8.04 -11.64 0 4 0 30 325.334 5 ↓
Lo Low (pH 4.5-6) 1.83 10.27 -44.22 1 4 1 31 326.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine 1-methyl-5-[[4-(2,2,2-trifluoroe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.85 8.51 -34 1 4 1 32 326.342 5 ↓
Hi High (pH 8-9.5) 1.85 8.05 -12.2 0 4 0 30 325.334 5 ↓
Mid Mid (pH 6-8) 1.85 10.74 -104.69 2 4 2 33 327.35 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-3-[(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzamide N,N-dimethyl-3-[(1-methyl-6,7-di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.18 7.66 -38.28 1 5 1 43 299.398 3 ↓
Hi High (pH 8-9.5) -0.18 7.2 -16.16 0 5 0 41 298.39 3 ↓
Lo Low (pH 4.5-6) -0.18 9.9 -115.66 2 5 2 44 300.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-isopropyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]-N,N-dimethyl-benzamide 3-[(2-isopropyl-1-methyl-6,7-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.80 8.6 -30.75 1 5 1 43 341.479 4 ↓
Lo Low (pH 4.5-6) 1.80 10.28 -46.24 1 5 1 43 341.479 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4R)-4-isopropyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-2-methoxy-phenol 5-[[(4R)-4-isopropyl-1,4,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.29 5.56 -36.66 3 5 1 63 302.398 4 ↓
Hi High (pH 8-9.5) 2.29 5.56 -9.33 2 5 0 61 301.39 4 ↓
Mid Mid (pH 6-8) 2.29 7.01 -44.65 3 5 1 63 302.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4S)-4-isopropyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-2-methoxy-phenol 5-[[(4S)-4-isopropyl-1,4,6,7-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.29 5.48 -37.17 3 5 1 63 302.398 4 ↓
Hi High (pH 8-9.5) 2.29 5.41 -9.84 2 5 0 61 301.39 4 ↓
Mid Mid (pH 6-8) 2.29 7.24 -41.97 3 5 1 63 302.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(4S)-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]ace N-[4-[[(4S)-4-(2-methylsulfanyle…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.84 8.1 -40.58 3 5 1 62 345.492 6 ↓
Hi High (pH 8-9.5) 1.84 7.63 -12.75 2 5 0 61 344.484 6 ↓
Hi High (pH 8-9.5) 1.84 9.26 -42.71 3 5 1 62 345.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(4R)-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]ace N-[4-[[(4R)-4-(2-methylsulfanyle…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.84 7.78 -41.58 3 5 1 62 345.492 6 ↓
Hi High (pH 8-9.5) 1.84 9.24 -45.5 3 5 1 62 345.492 6 ↓
Hi High (pH 8-9.5) 1.84 7.32 -14.35 2 5 0 61 344.484 6 ↓

Parameters Provided:

ring.id = 341478
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 = 341478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=341478&filter.purchasability=annotated

Embed Link to Results